Exact Mass: 285.07994620000005
Exact Mass Matches: 285.07994620000005
Found 498 metabolites which its exact mass value is equals to given mass value 285.07994620000005,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Letrozole
Letrozole is a member of triazoles and a nitrile. It has a role as an antineoplastic agent and an EC 1.14.14.14 (aromatase) inhibitor. Letrozole, or CGS 20267, is an oral non-steroidal type II aromatase inhibitor first described in the literature in 1990. It is a third generation aromatase inhibitor like [exemestane] and [anastrozole], meaning it does not significantly affect cortisol, aldosterone, and thyroxine. Letrozole was granted FDA approval on 25 July 1997. Letrozole is an Aromatase Inhibitor. The mechanism of action of letrozole is as an Aromatase Inhibitor. Letrozole is a nonsteroidal inhibitor of aromatase which effectively blocks estrogen synthesis in postmenopausal women and is used as therapy of estrogen receptor positive breast cancer, usually after resection and after failure of tamoxifen. Letrozole has been associated with a low rate of serum enzyme elevations during therapy and rare instances of clinically apparent liver injury. Letrozole is a nonsteroidal inhibitor of estrogen synthesis with antineoplastic activity. As a third-generation aromatase inhibitor, letrozole selectively and reversibly inhibits aromatase, which may result in growth inhibition of estrogen-dependent breast cancer cells. Aromatase, a cytochrome P-450 enzyme localized to the endoplasmic reticulum of the cell and found in many tissues including those of the premenopausal ovary, liver, and breast, catalyzes the aromatization of androstenedione and testosterone into estrone and estradiol, the final step in estrogen biosynthesis. Letrozole (INN, trade name Femara®) is an oral non-steroidal aromatase inhibitor that has been introduced for the adjuvant treatment of hormonally-responsive breast cancer. Estrogens are produced by the conversion of androgens through the activity of the aromatase enzyme. Letrozole blocks production of estrogens in this way by competitive, reversible binding to the heme of its cytochrome P450 unit. The action is specific, and letrozole does not reduce production of mineralo- or corticosteroids. In contrast, the antiestrogenic action of tamoxifen, the major medical therapy prior to the arrival of aromatase inhibitors, is due to its interfering with the estrogen receptor, rather than inhibiting estrogen production. Letrozole is approved by the United States Food and Drug Administration (FDA) for the treatment of local or metastatic breast cancer that is hormone receptor positive or has an unknown receptor status in postmenopausal women. Side effects include signs and symptoms of hypoestrogenism. There is concern that long term use may lead to osteoporosis, which is why prescriptions of Letrozole are often accompanied by prescriptions of osteoporosis-fighting medication such as Fosamax. Letrozole has shown to reduce estrogen levels by 98 percent while raising testosterone levels. The anti-estrogen action of letrozole is preferred by athletes and bodybuilders for use during a steroid cycle to reduce bloating due to excess water retention and prevent the formation of gynecomastia related breast tissue that is a side effect of some anabolic steroids. Usage above 2.5 mg/day is known to potentially temporarily kill sex drive. Above 5mg/day for extended periods may cause kidney problems. Letrozole has also been shown to delay the fusing of the growth plates in adolescents. This may boost the effectiveness of growth hormone, and thus Letrozole is used to treat adolescents and children with short stature. A triazole and benzonitrile derivative that is a selective non-steroidal aromatase inhibitor, similar to ANASTROZOLE. It is used in the treatment of metastatic or locally advanced breast cancer in postmenopausal women. See also: Letrozole; ribociclib succinate (component of). Letrozole (INN, trade name Femara) is an oral non-steroidal aromatase inhibitor that has been introduced for the adjuvant treatment of hormonally-responsive breast cancer L - Antineoplastic and immunomodulating agents > L02 - Endocrine therapy > L02B - Hormone antagonists and related agents > L02BG - Aromatase inhibitors D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D065088 - Steroid Synthesis Inhibitors D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D004965 - Estrogen Antagonists C274 - Antineoplastic Agent > C2189 - Signal Transduction Inhibitor > C129824 - Antineoplastic Protein Inhibitor D004791 - Enzyme Inhibitors > D065088 - Steroid Synthesis Inhibitors > D047072 - Aromatase Inhibitors C274 - Antineoplastic Agent > C129818 - Antineoplastic Hormonal/Endocrine Agent > C481 - Antiestrogen C274 - Antineoplastic Agent > C163758 - Targeted Therapy Agent > C1740 - Aromatase Inhibitor C471 - Enzyme Inhibitor > C129825 - Antineoplastic Enzyme Inhibitor C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist D000970 - Antineoplastic Agents CONFIDENCE standard compound; EAWAG_UCHEM_ID 3585 Letrozole (CGS 20267) is a potent, selective, reversible and orally active non-steroidal inhibitor of aromatase, with an IC50 of 11.5 nM. Letrozole selective inhibits estrogen biosynthesis, and can be used for the research of breast cancer[1][2][3].
Probenecid
The prototypical uricosuric agent. It inhibits the renal excretion of organic anions and reduces tubular reabsorption of urate. Probenecid has also been used to treat patients with renal impairment, and, because it reduces the renal tubular excretion of other drugs, has been used as an adjunct to antibacterial therapy. [PubChem] CONFIDENCE standard compound; INTERNAL_ID 208; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4243; ORIGINAL_PRECURSOR_SCAN_NO 4241 CONFIDENCE standard compound; INTERNAL_ID 208; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4209; ORIGINAL_PRECURSOR_SCAN_NO 4206 CONFIDENCE standard compound; INTERNAL_ID 208; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4239; ORIGINAL_PRECURSOR_SCAN_NO 4234 ORIGINAL_PRECURSOR_SCAN_NO 4241; CONFIDENCE standard compound; INTERNAL_ID 208; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4243 CONFIDENCE standard compound; INTERNAL_ID 208; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4238; ORIGINAL_PRECURSOR_SCAN_NO 4234 CONFIDENCE standard compound; INTERNAL_ID 208; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4245; ORIGINAL_PRECURSOR_SCAN_NO 4243 CONFIDENCE standard compound; INTERNAL_ID 208; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4200; ORIGINAL_PRECURSOR_SCAN_NO 4198 M - Musculo-skeletal system > M04 - Antigout preparations > M04A - Antigout preparations > M04AB - Preparations increasing uric acid excretion D018501 - Antirheumatic Agents > D006074 - Gout Suppressants > D014528 - Uricosuric Agents C26170 - Protective Agent > C921 - Uricosuric Agent D010592 - Pharmaceutic Aids
Arborinine
Arborinine is found in herbs and spices. Arborinine is an alkaloid from Ruta graveolens (rue
Fludarabine
C10H12FN5O4 (285.08732840000005)
L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01B - Antimetabolites > L01BB - Purine analogues C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C272 - Antimetabolite C471 - Enzyme Inhibitor > C2150 - Ribonucleotide Reductase Inhibitor D000970 - Antineoplastic Agents Fludarabine (NSC 118218) is a DNA synthesis inhibitor and a fluorinated purine analogue with antineoplastic activity in lymphoproliferative malignancies. Fludarabine inhibits the cytokine-induced activation of STAT1 and STAT1-dependent gene transcription in normal resting or activated lymphocytes[1][2][3][4].
Vidarabine monohydrate
C10H15N5O5 (285.10731400000003)
D000890 - Anti-Infective Agents > D000998 - Antiviral Agents C471 - Enzyme Inhibitor > C29575 - DNA Polymerase Inhibitor C254 - Anti-Infective Agent > C281 - Antiviral Agent D009676 - Noxae > D000963 - Antimetabolites Vidarabine monohydrate is an adenine arabinoside. Vidarabine monohydrate an antiviral agent which is active against herpes simplex viruses (HSV) and varicella zoster viruses[1].
N-Acetylcytidine
Cytidine in which one of the exocyclic amino hydrogens is substituted by an acetyl group. N4-Acetylcytidine is an endogenous metabolite. N4-Acetylcytidine is an endogenous metabolite.
4-nitrophenyl-alpha-l-fucopyranoside
C12H15NO7 (285.08484799999997)
N4-Acetylcytidine
N4-Acetylcytidine is a modified nucleoside. N4-acetylcytidine is an endogenous urinary nucleoside product of the degradation of transfer ribonucleic acid (tRNA); urinary nucleosides are biological markers for patients with colorectal cancer. tRNA has been shown to be excreted in abnormal amounts in the urine of cancer patients. tRNA from neoplastic tissue had a much more rapid turnover rate than the tRNA from the corresponding normal tissue. Evidence indicates that methylation of tRNA occurs only after synthesis of the intact macromolecule. Because there are no specific enzyme systems to incorporate the modified nucleosides into the macromolecular nucleic acid, these nucleosides once released in the process of tRNA turnover cannot be reutilized, nor are they further degraded, but are excreted in urine. (PMID: 15991285, 3506820) [HMDB] N4-Acetylcytidine is a modified nucleoside. N4-acetylcytidine is an endogenous urinary nucleoside product of the degradation of transfer ribonucleic acid (tRNA); urinary nucleosides are biological markers for patients with colorectal cancer. tRNA has been shown to be excreted in abnormal amounts in the urine of cancer patients. tRNA from neoplastic tissue had a much more rapid turnover rate than the tRNA from the corresponding normal tissue. Evidence indicates that methylation of tRNA occurs only after synthesis of the intact macromolecule. Because there are no specific enzyme systems to incorporate the modified nucleosides into the macromolecular nucleic acid, these nucleosides once released in the process of tRNA turnover cannot be reutilized, nor are they further degraded, but are excreted in urine. (PMID: 15991285, 3506820). N4-Acetylcytidine is an endogenous metabolite. N4-Acetylcytidine is an endogenous metabolite.
Cladribine
C10H12ClN5O3 (285.06286320000004)
Cladribine is only found in individuals that have used or taken this drug. It is an antineoplastic agent used in the treatment of lymphoproliferative diseases including hairy-cell leukemia. [PubChem]Cladribine is structurally related to fludarabine and pentostatin but has a different mechanism of action. Although the exact mechanism of action has not been fully determined, evidence shows that cladribine is phosphorylated by deoxycytidine kinase to the nucleotidecladribine triphosphate (CdATP; 2-chloro-2′-deoxyadenosine 5′-triphosphate), which accumulates and is incorporated into DNA in cells such as lymphocytes that contain high levels of deoxycytidine kinase and low levels of deoxynucleotidase, resulting in DNA strand breakage and inhibition of DNA synthesis and repair. High levels of CdATP also appear to inhibit ribonucleotide reductase, which leads to an imbalance in triphosphorylated deoxynucleotide (dNTP) pools and subsequent DNA strand breaks, inhibition of DNA synthesis and repair, nicotinamide adenine dinucleotide (NAD) and ATP depletion, and cell death. Unlike other antimetabolite drugs, cladribine has cytotoxic effects on resting as well as proliferating lymphocytes. However, it does cause cells to accumulate at the G1/S phase junction, suggesting that cytotoxicity is associated with events critical to cell entry into S phase. It also binds purine nucleoside phosphorylase (PNP), however no relationship between this binding and a mechanism of action has been established. L - Antineoplastic and immunomodulating agents > L04 - Immunosuppressants > L04A - Immunosuppressants > L04AA - Selective immunosuppressants L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01B - Antimetabolites > L01BB - Purine analogues C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C272 - Antimetabolite D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents C471 - Enzyme Inhibitor > C2157 - Adenosine Deaminase Inhibitor C274 - Antineoplastic Agent > C798 - Radiosensitizing Agent D000970 - Antineoplastic Agents Cladribine (2-Chloro-2′-deoxyadenosine), a purine nucleoside analog, is an orally active adenosine deaminase inhibitor. Cladribine functions as an inhibitor of DNA synthesis to block the repair of the damaged DNA. Cladribine can inhibit DNA methylation. Cladribine has anti-lymphoma activity. Cladribine can be used for the research of several hematologic malignancies and multiple sclerosis[1][2].
7-Aminoclonazepam
7-aminoclonazepam belongs to the family of Benzodiazepines. These are organic compounds containing a benzene ring fused to either isomers of diazepine(unsaturated seven-member heterocycle with two nitrogen atoms replacing two carbon atoms).
Faropenem
Faropenem is an orally active beta-lactam antibiotic belonging to the penem group. It is resistant to some forms of extended-spectrum beta-lactamase. It is available for oral use. Faropenem was developed by Daiichi Asubio Pharma, which markets it in two forms. The sodium salt faropenem sodium, available under the trade name Farom, has been marketed in Japan since 1997. (CID 636379 from PubChem) The prodrug form faropenem medoxomil (also known as faropenem daloxate) has been licensed from Daiichi Asubio Pharma by Replidyne, which plans to market it in conjunction with Forest Pharmaceuticals. The trade name proposed for the product was Orapem, but company officials recently announced this name was rejected by the FDA.
dimethylidenebutanedioylcarnitine
dimethylidenebutanedioylcarnitine is an acylcarnitine. More specifically, it is an dimethylidenebutanedioic acid ester of carnitine. Acylcarnitines were first discovered more than 70 year ago (PMID: 13825279). It is believed that there are more than 1000 types of acylcarnitines in the human body. The general role of acylcarnitines is to transport acyl-groups (organic acids and fatty acids) from the cytoplasm into the mitochondria so that they can be broken down to produce energy. This process is known as beta-oxidation. According to a recent review [Dambrova et al. 2021, Physiological Reviews], acylcarnitines (ACs) can be classified into 9 different categories depending on the type and size of their acyl-group: 1) short-chain ACs; 2) medium-chain ACs; 3) long-chain ACs; 4) very long-chain ACs; 5) hydroxy ACs; 6) branched chain ACs; 7) unsaturated ACs; 8) dicarboxylic ACs and 9) miscellaneous ACs. Short-chain ACs have acyl-groups with two to five carbons (C2-C5), medium-chain ACs have acyl-groups with six to thirteen carbons (C6-C13), long-chain ACs have acyl-groups with fourteen to twenty once carbons (C14-C21) and very long-chain ACs have acyl groups with more than 22 carbons. dimethylidenebutanedioylcarnitine is therefore classified as a medium chain AC. As a medium-chain acylcarnitine dimethylidenebutanedioylcarnitine is somewhat less abundant than short-chain acylcarnitines. These are formed either through esterification with L-carnitine or through the peroxisomal metabolism of longer chain acylcarnitines (PMID: 30540494). Many medium-chain acylcarnitines can serve as useful markers for inherited disorders of fatty acid metabolism. Carnitine octanoyltransferase (CrOT, EC:2.3.1.137) is responsible for the synthesis of all medium-chain (MCAC, C5-C12) and medium-length branched-chain acylcarnitines in peroxisomes (PMID: 10486279). The study of acylcarnitines is an active area of research and it is likely that many novel acylcarnitines will be discovered in the coming years. It is also likely that many novel roles in health and disease will be uncovered. An excellent review of the current state of knowledge for acylcarnitines is available at [Dambrova et al. 2021, Physiological Reviews].
(2E,4E)-Hexa-2,4-dienedioylcarnitine
(2E,4E)-hexa-2,4-dienedioylcarnitine is an acylcarnitine. More specifically, it is an (2E,4E)-hexa-2,4-dienedioic acid ester of carnitine. Acylcarnitines were first discovered more than 70 year ago (PMID: 13825279). It is believed that there are more than 1000 types of acylcarnitines in the human body. The general role of acylcarnitines is to transport acyl-groups (organic acids and fatty acids) from the cytoplasm into the mitochondria so that they can be broken down to produce energy. This process is known as beta-oxidation. According to a recent review [Dambrova et al. 2021, Physiological Reviews], acylcarnitines (ACs) can be classified into 9 different categories depending on the type and size of their acyl-group: 1) short-chain ACs; 2) medium-chain ACs; 3) long-chain ACs; 4) very long-chain ACs; 5) hydroxy ACs; 6) branched chain ACs; 7) unsaturated ACs; 8) dicarboxylic ACs and 9) miscellaneous ACs. Short-chain ACs have acyl-groups with two to five carbons (C2-C5), medium-chain ACs have acyl-groups with six to thirteen carbons (C6-C13), long-chain ACs have acyl-groups with fourteen to twenty once carbons (C14-C21) and very long-chain ACs have acyl groups with more than 22 carbons. (2E,4E)-hexa-2,4-dienedioylcarnitine is therefore classified as a medium chain AC. As a medium-chain acylcarnitine (2E,4E)-hexa-2,4-dienedioylcarnitine is somewhat less abundant than short-chain acylcarnitines. These are formed either through esterification with L-carnitine or through the peroxisomal metabolism of longer chain acylcarnitines (PMID: 30540494). Many medium-chain acylcarnitines can serve as useful markers for inherited disorders of fatty acid metabolism. Carnitine octanoyltransferase (CrOT, EC:2.3.1.137) is responsible for the synthesis of all medium-chain (MCAC, C5-C12) and medium-length branched-chain acylcarnitines in peroxisomes (PMID: 10486279). The study of acylcarnitines is an active area of research and it is likely that many novel acylcarnitines will be discovered in the coming years. It is also likely that many novel roles in health and disease will be uncovered. An excellent review of the current state of knowledge for acylcarnitines is available at [Dambrova et al. 2021, Physiological Reviews].
Asenapine
2,5-Dioxopyrrolidin-1-yl quinolin-6-ylcarbamate
D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents
2-Chloro-3'-deoxyadenosine
C10H12ClN5O3 (285.06286320000004)
2-Fluoroadenosine
C10H12FN5O4 (285.08732840000005)
3-Carbamyl-(3'-picolyl)-4-methoxy-1-benzamide
5-(4-Fluorophenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
arabinosyl-2-fluoroadenine
C10H12FN5O4 (285.08732840000005)
9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine
4-(2-Methoxyphenyl)-2-((5-methyl-1H-imidazol-4-yl)methyl)thiazole
Nifuratel
C10H11N3O5S (285.04193960000003)
2-Chloro-9-(2-deoxy-beta-D-arabinofuranosyl)adenine
C10H12ClN5O3 (285.06286320000004)
2-(3-(Diallylamino)propionyl)benzothiophene
3H-1,4-Benzodiazepin-2-amine, 7-chloro-5-phenyl-, 4-oxide
Theasaponin E3
Theasaponin e3 is a member of the class of compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring. Theasaponin e3 is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Theasaponin e3 can be found in tea, which makes theasaponin e3 a potential biomarker for the consumption of this food product.
taxol side chain
N-Benzoyl-(2R,3S)-3-phenylisoserine is a Taxol C-13 Side Chain and crucial for the strong antitumor activity of Taxol[1].
(2-Methyl-1H-indol-3-yl)(naphthalen-1-yl)methanone
1-(3,4-dichlorophenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine
O1-(3-amino-phenyl)-beta-D-glucopyranuronic acid|O1-(3-Amino-phenyl)-beta-D-glucopyranuronsaeure
C12H15NO7 (285.08484799999997)
8-isopropenyl-10-methyl-7,10-dihydro-8H-[1,3]dioxolo[4,5-h]furo[2,3-b]quinolin-6-one|Ptelefolidon|Ptelefolidone
2,4-dimethyl-3-pyrrolylcarbonyl alpha-L-rhamnopyranoside
3-hydroxy-2,4-dimethoxy-10-methyl-10H-acridin-9-one|3-hydroxy-2,4-dimethoxy-10-methyl-9-acridinone
2,5-Dioxo-3-isopropyl-1H-pyrrole-1-propanoic acid 2,3-dihydroxypropyl ester
4-hydroxyphenethyl 3-oxo-2,3-dihydro-1H-pyrrolizine-2-carboxylate
1-Hydroxy-3,5-dimethoxy-10-methylacridine-9(10H)-one
Cladribine
C10H12ClN5O3 (285.06286320000004)
L - Antineoplastic and immunomodulating agents > L04 - Immunosuppressants > L04A - Immunosuppressants > L04AA - Selective immunosuppressants L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01B - Antimetabolites > L01BB - Purine analogues C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C272 - Antimetabolite D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents C471 - Enzyme Inhibitor > C2157 - Adenosine Deaminase Inhibitor C274 - Antineoplastic Agent > C798 - Radiosensitizing Agent D000970 - Antineoplastic Agents CONFIDENCE standard compound; INTERNAL_ID 1343; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2617; ORIGINAL_PRECURSOR_SCAN_NO 2616 CONFIDENCE standard compound; INTERNAL_ID 1343; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2634; ORIGINAL_PRECURSOR_SCAN_NO 2632 CONFIDENCE standard compound; INTERNAL_ID 1343; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2626; ORIGINAL_PRECURSOR_SCAN_NO 2625 CONFIDENCE standard compound; INTERNAL_ID 1343; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2623; ORIGINAL_PRECURSOR_SCAN_NO 2621 CONFIDENCE standard compound; INTERNAL_ID 1343; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2643; ORIGINAL_PRECURSOR_SCAN_NO 2642 CONFIDENCE standard compound; INTERNAL_ID 1343; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2641; ORIGINAL_PRECURSOR_SCAN_NO 2639 CONFIDENCE standard compound; INTERNAL_ID 1343; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5653; ORIGINAL_PRECURSOR_SCAN_NO 5650 CONFIDENCE standard compound; INTERNAL_ID 1343; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5671; ORIGINAL_PRECURSOR_SCAN_NO 5668 CONFIDENCE standard compound; INTERNAL_ID 1343; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5700; ORIGINAL_PRECURSOR_SCAN_NO 5699 CONFIDENCE standard compound; INTERNAL_ID 1343; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5680; ORIGINAL_PRECURSOR_SCAN_NO 5677 CONFIDENCE standard compound; INTERNAL_ID 1343; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5706; ORIGINAL_PRECURSOR_SCAN_NO 5702 CONFIDENCE standard compound; INTERNAL_ID 1343; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5693; ORIGINAL_PRECURSOR_SCAN_NO 5691 Cladribine (2-Chloro-2′-deoxyadenosine), a purine nucleoside analog, is an orally active adenosine deaminase inhibitor. Cladribine functions as an inhibitor of DNA synthesis to block the repair of the damaged DNA. Cladribine can inhibit DNA methylation. Cladribine has anti-lymphoma activity. Cladribine can be used for the research of several hematologic malignancies and multiple sclerosis[1][2].
probenecid
M - Musculo-skeletal system > M04 - Antigout preparations > M04A - Antigout preparations > M04AB - Preparations increasing uric acid excretion D018501 - Antirheumatic Agents > D006074 - Gout Suppressants > D014528 - Uricosuric Agents C26170 - Protective Agent > C921 - Uricosuric Agent D010592 - Pharmaceutic Aids
2-hydroxy-1,3-dimethoxy-10-methylacridin-9-one
C16H15NO4_2(1H)-Quinolinone, 3,4-dihydro-3,4-dihydroxy-4-(4-methoxyphenyl)
2-hydroxy-1,3-dimethoxy-10-methylacridin-9-one [IIN-based: Match]
2-hydroxy-1,3-dimethoxy-10-methylacridin-9-one [IIN-based on: CCMSLIB00000848955]
4-Acetylcytidine
N4-Acetylcytidine is an endogenous metabolite. N4-Acetylcytidine is an endogenous metabolite.
3,4-Dihydroxy-4-(4-methoxyphenyl)-3,4-dihydro-2(1H)-quinolinone
4-HYDROXY-1-[(4-METHYLPHENYL)SULFONYL]-2-PYRROLIDINECARBOXYLIC ACID
3-AMINO-7-CHLORO-5-PHENYL-1,3-DIHYDRO-BENZO[E][1,4]DIAZEPIN-2-ONE
Epinastin HCl
D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist Epinastine hydrochloride (WAL801 hydrochloride) is an antihistamine and mast cell stabilizer. Epinastine hydrochloride is a potent, selective and orally-active histamine H1 receptor antagonist. Epinastine hydrochloride also inhibits IL-8 release and has an antiallergic action[1][2][3].
(2-Methyl-5-(morpholinosulfonyl)phenyl)boronic acid
C11H16BNO5S (285.08421960000004)
flunoxaprofen
M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids > M01AE - Propionic acid derivatives G - Genito urinary system and sex hormones > G02 - Other gynecologicals > G02C - Other gynecologicals > G02CC - Antiinflammatory products for vaginal administration C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D000893 - Anti-Inflammatory Agents D018501 - Antirheumatic Agents
Anirolac
C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic
4-Pyridinecarboxylicacid, 2-[(3,4-dimethoxyphenyl)methylene]hydrazide
2-Fluoroadenosine
C10H12FN5O4 (285.08732840000005)
2-Fluoroadenosine (2FA) is a nucleoside analogue. 2-Fluoroadenosine has antibacterial activity with IC50 value of 0.842 mM for Vibrio microvibrio[1].
1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid
Piperazine, 1-[4-(methylsulfonyl)-2-nitrophenyl]- (9CI)
9-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-2-carboxylic acid
Methyl 2-[4-(4-piperidinyloxy)phenyl]acetatehydrochloride
(2R,4S)-4-hydroxy-1-(4-methylphenyl)sulfonyl-pyrrolidine-2-carboxylate
N-(4-Bromo-2-methylphenyl)-3-methoxy-N-methylpropanamide
3-(5-methoxy-6,7,8,9-tetrahydroimidazo[1,2-a]quinazolin-2-yl)-5-methyl-1,2,4-oxadiazole
Methyl 3-(5-Methyl-2-(trifluoromethyl)-1H-indol-3-yl)propanoate
(3S)-3-Benzyl-7a-(trifluoromethyl)tetrahydropyrrolo[2,1-b]oxa-zol-5(6H)-one
(3R)-3-Benzyl-7a-(trifluoromethyl)tetrahydropyrrolo[2,1-b]oxazol-5(6H)-one
5-Deoxy-5-fluoro-2,3-O-isopropylidene-D-cytidine
C12H16FN3O4 (285.11247879999996)
2,3,4,5-Tetrahydro-3-(trifluoroacetyl)-1,5-methano-1H-3-benzazepine-7,8-diamine
2-(5-FLUORO-1,3-DIOXO-1,3-DIHYDROISOINDOL-2-YL)BENZOICACID
1-(3-PYRROLIDINOPROYL)HOMOPIPERAZINE
C16H15NO2S (285.08234500000003)
1-(ISOCYANO(TOSYL)METHYL)-2-METHYLBENZENE
C16H15NO2S (285.08234500000003)
5-METHOXY-3-(METHYLCARBAMOYL)-[1,1-BIPHENYL]-3-CARBOXYLIC ACID
7-nitro-4-(pyridin-2-ylmethyl)-2H-benzo[b][1,4]oxazin-3(4H)-one
5-(furan-2-yl)-3-p-tolyl-4,5-dihydro-1h-pyrazole-1-carbothioamide
tert-butyl N-[(4-methylphenyl)sulfonylmethyl]carbamate
2-AMINO-6-CHLORO-9-(BETA-D-2-DEOXYRIBOFURANOSYL)PURINE
C10H12ClN5O3 (285.06286320000004)
7,10-Dihydro-8-nitro-7-oxo-1,10-phenanthroline-3-carboxylic acid
Ethyl 4-oxo-7-(trifluoromethyl)-1,4-dihydroquinoline-3-carboxylate
Methyl 8-methyl-4-oxo-5-(trifluoromethyl)-1,4-dihydroquinoline-2-carboxylate
6-NITRO-4-(PYRIDINE-2-YLMETHYL)-1,4-BENZOXAZIN-3(4H)-ONE
1-pyridin-3-ylmethyl-pyrrolidin-3-ylamine trihydrochloride
Benzeneacetic acid,2-chloro-a-[[(1,1-dimethylethoxy)carbonyl]amino]-
[5-chloro-2-(cyclopropylmethylamino)phenyl]-phenylmethanone
5-(2-Fluorophenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
(4-((((Benzyloxy)carbonyl)amino)methyl)phenyl)boronic acid
1-FURAN-2-YL-2-[2-(2-HYDROXY-ETHYLAMINO)-BENZOIMIDAZOL-1-YL]-ETHANONE
2-CHLORO-N-[2-(3,4-DIETHOXY-PHENYL)-ETHYL]-ACETAMIDE
1-[(4-chlorophenyl)methyl]-5-methylindole-2,3-dione
4-nitrophenyl-beta-l-fucopyranoside
C12H15NO7 (285.08484799999997)
4-AMINO-N-(2,3-DIMETHYLPHENYL)BENZAMIDE
C12H16ClN3O3 (285.08801359999995)
(4-((4-METHOXYBENZYL)CARBAMOYL)PHENYL)BORONIC ACID
Methyl 7-fluoro-6-(phenylamino)-1H-benzo[d]imidazole-5-carboxylate
POTASSIUM [2-(BENZYLOXYCARBONYLAMINO)ETHYL] TRIFLUOROBORATE
(S)-6-(PROPYLAMINO)-5,6,7,8-TETRAHYDRONAPHTHALEN-1-OL HYDROBROMIDE
C13H20BrNO (285.07281700000004)
(3-Bromo-4-Methyl-phenyl)-carbamic acid tert-butyl ester
3-(4-Bromophenoxy)-N,N-diethyl-1-propanamine
C13H20BrNO (285.07281700000004)
Ethyl 4-hydroxy-8-(trifluoromethyl)quinoline-3-carboxylate
Asenapine
N - Nervous system > N05 - Psycholeptics > N05A - Antipsychotics > N05AH - Diazepines, oxazepines, thiazepines and oxepines D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014150 - Antipsychotic Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants An organic heterotetracyclic compound that is 2,3,3a,12b-tetrahydrodibenzo[2,3:6,7]oxepino[4,5-c]pyrrole bearing methyl and chloro substituents at positions 2 and 5 respectively. C78272 - Agent Affecting Nervous System > C29710 - Antipsychotic Agent Asenapine (Org 5222), an atypical antipsychotic, is an antagonist of serotonin receptors (pKi: 8.4-10.5), adrenoceptors (pKi: 8.9-9.5), dopamine receptors (pKi: 8.9-9.4) and histamine receptors (pKi: 8.2-9.0). Asenapine can be used in the research of schizophrenia and bipolar disorder[1][2].
Ethyl 5-fluoro-7-(methylsulphonyl)-1H-indole-2-carboxylate
(R)-3-((tert-butoxycarbonyl)amino)-4-(thiophen-3-yl)butanoic acid
1-propenyl-2,3-diMethyliMidazoliuM hexafluorophosphate
Nifuratel
C10H11N3O5S (285.04193960000003)
G - Genito urinary system and sex hormones > G01 - Gynecological antiinfectives and antiseptics > G01A - Antiinfectives and antiseptics, excl. combinations with corticosteroids D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C277 - Antiprotozoal Agent D000890 - Anti-Infective Agents > D000935 - Antifungal Agents D000890 - Anti-Infective Agents > D023303 - Oxazolidinones C254 - Anti-Infective Agent > C514 - Antifungal Agent
1-Butylpyridinium trifluoromethanesulfonate
C10H14F3NO3S (285.06464500000004)
(4-(N-(3-Methylbutanoyl)sulfamoyl)phenyl)boronic acid
C11H16BNO5S (285.08421960000004)
dimethyl 2-[(2-chloroacetyl)amino]benzene-1,4-dicarboxylate
3-Quinolinecarboxylicacid, 4-hydroxy-7-(trifluoromethyl)-, ethyl ester
2-(1-PIPERAZINYL)-QUINOLINEHYDROCHLORIDE
C13H17Cl2N3 (285.07994620000005)
(S)-2-((TERT-BUTOXYCARBONYL)AMINO)-2-(4-CHLOROPHENYL)ACETIC ACID
(2R)-2-(3-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
METHYL 5-OXO-6-(PYRIDIN-2-YLAMINO)-1,2,3,5-TETRAHYDROINDOLIZINE-8-CARBOXYLATE
7,8-dimethyl-4,5-dioxo-6H-pyrano[3,2-c]quinoline-2-carboxylic acid
(3-((4-Methoxybenzyl)carbamoyl)phenyl)boronic acid
1,3-Dimethoxy-5-[2-(4-nitro-phenyl)-vinyl]-benzene
(+)-PD 128,907 HCl
(+)-PD 128907 hydrochloride is a selective dopamine D2/D3 receptor agonist, with Kis of 1.7, 0.84 nM for human and rat D3 receptors, 179, 770 n M for human and rat D3 receptors, respectively.
1-(ISOCYANO(TOSYL)METHYL)-3-METHYLBENZENE
C16H15NO2S (285.08234500000003)
Ethyl 4-hydroxy-2-(trifluoromethyl)quinoline-3-carboxylate
Ethyl 5-(aminomethyl)-1,3,4-oxadiazole-2-carboxylate
C8H10F3N3O5 (285.05725259999997)
4-nitrophenyl-beta-d-fucopyranoside
C12H15NO7 (285.08484799999997)
7-benzoyl-2,4-dimethyl-2,4,7,8,9-pentazabicyclo[4.3.0]nona-8,10-diene-3,5-dione
1-(4-METHYL-2-(4-(TRIFLUOROMETHYL)PHENYL)THIAZOL-5-YL)ETHANONE
1H-Benz[g]indole-3-carboxaldehyde,2-(2-methylphenyl)-(9CI)
3-{[(tert-Butoxycarbonyl)amino]methyl}-4-chlorobenzoic acid
(S)-ethyl 2-(1-(tert-butoxycarbonyl)ethyl)thiazole-5-carboxylate
2-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CARBAMIC ACID, N-(2-BROMO-4-METHYLPHENYL)-, 1,1-DIMETHYLETHYL ESTER
n-(3-n-butoxy-2-hydroxypropyl)iminodiacetic acid monosodium salt
8-(4-fluorophenyl)-2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine
4-(4-(HYDROXYMETHYL)-2-METHOXY-5-NITROPHENOXY)BUTANOIC ACID
C12H15NO7 (285.08484799999997)
5-(1-methylcyclopropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
METHYL 3-METHYL-5-[4-(TRIFLUOROMETHYL)PHENYL]ISOXAZOLE-4-CARBOXYLATE
(2-CHLORO-4-MORPHOLINOTHIENO[3,2-D]PYRIMIDIN-6-YL)METHANOL
Benzyl 4-hydrazinylpiperidine-1-carboxylate hydrochloride
2-(4-Dimethylamino-2-hydroxy-benzoyl)-benzoic acid
ETHYL 5-(4-(TRIFLUOROMETHYL)PHENYL)ISOXAZOLE-3-CARBOXYLATE
4-[2-(1-Pipiridine)ethoxybenzoic acid hydrochloride
Ethyl 4-hydroxy-6-(trifluoromethyl)quinoline-3-carboxylate
4-[(TETRAHYDRO-FURAN-2-YLMETHYL)-SULFAMOYL]-BENZOIC ACID
N-(4-Cyclopropyl-1-naphthalenyl)-2-formylhydrazinecarbothioamide
(2S)-2-Amino-4-methyl-1-[(2S)-2-methyl-2-oxiranyl]-1-pentanone trifluoroacetate (1:1)
[3-(methylthio)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]amine hydrochloride
6-Azido-6-deoxy-D-galactopyranose 1-(dihydrogen phosphate)
2-Azido-1,3-dimethylimidazolinium hexafluorophosphate
C5H10F6N5P (285.05779820000004)
5-(3-TRIFLUOROMETHYLPHENYL)-ISOXAZOLE-3-CARBOXYLIC ACID ETHYL ESTER
2-{[(4-Methoxy-3-Methyl-2-Pyridinyl)Methyl]Sulfanyl}-1H-Benzimidazole
(4-Methoxy-3-(pyrrolidin-1-ylsulfonyl)phenyl)boronic acid
C11H16BNO5S (285.08421960000004)
2-(4-((2-Aminophenyl)sulfonyl)piperazin-1-yl)ethanol
(2-Methyl-4-(morpholinosulfonyl)phenyl)boronic acid
C11H16BNO5S (285.08421960000004)
2,5-Pyrrolidinedicarboxylic acid, 1-(phenylmethyl)-, hydrochloride (9CI)
1-[2-(4-CHLOROPHENYL)-7-METHYLPYRAZOLO[1,5-A]PYRIMIDIN-6-YL]ETHAN-1-ONE
2′-Deoxy-2′-fluoroguanosine
C10H12FN5O4 (285.08732840000005)
2′-Deoxy-2′-fluoroguanosine, a nucleoside analog, is a potent inhibitor of influenza virus strains, with an EC90 of <0.35 μM for influenza virus A and B strains. 2′-Deoxy-2′-fluoroguanosine significantly inhibits replication of influenza virus in the upper respiratory tract, resulting in amelioration of fever and nasal inflammation[1][2].
(2S)-2-Amino-4-methyl-1-[(2R)-2-methyloxiranyl]-1-pentanone trifluoroacetate
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-5-carbonitrile
Adenosine,8-chloro-2-deoxy- (9CI)
C10H12ClN5O3 (285.06286320000004)
1-Isocyano-2-phenylethyl 4-methylphenyl sulfone
C16H15NO2S (285.08234500000003)
N-(2-Aminoethyl)-5-chloroisoquinoline-8-sulfonamide
CKI-7 free base is a potent and ATP-competitive casein kinase 1 (CK1) inhibitor with an IC50 of 6 μM and a Ki of 8.5 μM. CKI-7 free base is a selective Cdc7 kinase inhibitor. CKI-7 free base also inhibits SGK, ribosomal S6 kinase-1 (S6K1) and mitogen- and stress-activated protein kinase-1 (MSK1). CKI-7 free base has a much weaker effect on casein kinase II and other protein kinases[1][2][3][4].
9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine
CGS 15943 is an orally bioavailable non-xanthine Adenosine Receptor antagonist. Its Ki for human A1, A2A, A2B, and A3 Adenosine Receptors are 3.5, 4.2, 16, and 50 nM in transfected CHO cells, respectively. [1][2].
2-(6-Amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
C10H12FN5O4 (285.08732840000005)
D000970 - Antineoplastic Agents
5-BENZOXAZOLEACETIC ACID, 2-(4-FLUOROPHENYL)-alpha-METHYL-
5-(6-Amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
C10H12ClN5O3 (285.06286320000004)
N-(2-furanylmethyl)-3-methyl-7,8-dihydro-6H-cyclopenta[4,5]thieno[1,2-c]pyrimidin-1-amine
2-[(1-Oxo-2-phenoxyethyl)amino]benzoic acid methyl ester
5-methyl-N-[4-(2-pyridinyl)-2-thiazolyl]-2-furancarboxamide
3-[2-(3-Methylphenoxy)ethyl]-1,3-benzothiazol-2-one
C16H15NO2S (285.08234500000003)
3-[2-(4-Methylphenoxy)ethyl]-1,3-benzothiazol-2-one
C16H15NO2S (285.08234500000003)
4-N-hydroxy-1-N-(2-pyridin-4-ylethyl)benzene-1,4-dicarboxamide
Acetamide, N-(2,3-dihydroxy-5-(4-methylbenzoyl)phenyl)-
3-Nitro-4-(2-oxo-pyrrolidin-1-yl)-benzenesulfonamide
C10H11N3O5S (285.04193960000003)
4-[(Cyclopropylethynyl)oxy]-6-fluoro-3-isopropylquinolin-2(1H)-one
2-[4-(Dimethylamino)phenyl]-6-Hydroxy-3-Methyl-1,3-Benzothiazol-3-Ium
Femara
L - Antineoplastic and immunomodulating agents > L02 - Endocrine therapy > L02B - Hormone antagonists and related agents > L02BG - Aromatase inhibitors D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D065088 - Steroid Synthesis Inhibitors D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D004965 - Estrogen Antagonists C274 - Antineoplastic Agent > C2189 - Signal Transduction Inhibitor > C129824 - Antineoplastic Protein Inhibitor D004791 - Enzyme Inhibitors > D065088 - Steroid Synthesis Inhibitors > D047072 - Aromatase Inhibitors C274 - Antineoplastic Agent > C129818 - Antineoplastic Hormonal/Endocrine Agent > C481 - Antiestrogen C274 - Antineoplastic Agent > C163758 - Targeted Therapy Agent > C1740 - Aromatase Inhibitor C471 - Enzyme Inhibitor > C129825 - Antineoplastic Enzyme Inhibitor C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist D000970 - Antineoplastic Agents Letrozole (CGS 20267) is a potent, selective, reversible and orally active non-steroidal inhibitor of aromatase, with an IC50 of 11.5 nM. Letrozole selective inhibits estrogen biosynthesis, and can be used for the research of breast cancer[1][2][3].
3,4-Dihydroxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one
N-[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
Cyanidin(1-)
An organic anion obtained by selective deprotonation of the 3- and 5-hydroxy groups of cyanidin(1+).
(1S,2R)-1-(1H-indol-3-yl)-3-(phosphonatooxy)propane-1,2-diol
2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-olate luteolin-7-olate(1-)
Coformycin(1+)
The conjugate acid of coformycin arising from protonation of the imine nitrogen.
gentisate 5-O-beta-D-xylopyranoside
D000893 - Anti-Inflammatory Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D012459 - Salicylates
(Z)-3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)-3-oxoprop-1-en-1-olate
4-dihydro-9-hydroxy-1-methyl-10-oxo-3-H-naptho-[2,3-c]-pyran-3-(S)-acetic acid
3,5,6,7-Tetrahydroxy-2-(4-hydroxyphenyl)chromenium
(2S,4R,5R,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-4,5-dihydroxy-3-oxooxane-2-carboxylic acid
2-(6-amino-2-fluoro-7H-purin-8-yl)oxane-3,4,5-triol
C10H12FN5O4 (285.08732840000005)
N(1)-(5-phospho-D-ribosyl)glycinamide(1-)
Conjugate base of N(1)-(5-phospho-D-ribosyl)glycinamide. COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
Scutellarein(1-)
A flavonoid oxoanion that is the conjugate base of scutellarein, obtained by selective deprotonation of the 7-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).
4-butyl-3-(4-chloro-1,5-dimethyl-3-pyrazolyl)-1H-1,2,4-triazole-5-thione
N-(1-propyl-5-benzimidazolyl)-2-thiophenecarboxamide
3-[4-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1H-pyridazin-6-one
N-(3-bicyclo[2.2.1]heptanyl)-4-chlorobenzenesulfonamide
N-[(2-methylphenyl)methyl]-2-[(4-methylphenyl)thio]acetamide
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-fluorophenoxy)ethanone
7-Chloro-2-methyl-3-(pyridin-4-ylmethyl)quinazolin-4-one
N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-2-thiophenecarboxamide
2-(2-Fluorophenyl)-5-(4-methylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile
1-Butyl-3-[[(4,5-dimethyl-3-thiophenyl)-oxomethyl]amino]thiourea
N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2-thiophenecarboxamide
1-Tert-butyl-3-[[(2-chlorophenyl)-oxomethyl]amino]thiourea
3-(3-Pyridinylmethylthio)-6-thiophen-2-ylpyridazine
2-(4-Chloro-2-methylphenoxy)acetic acid [2-(ethylamino)-2-oxoethyl] ester
(3-Chloro-phenyl)-(6,7-dihydro-5H-cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidin-8-yl)-amine
rubrofusarin B(1-)
A phenolate anion obtained by deprotonation of the 5-hydroxy group of rubrofusarin B. It is the major microspecies at pH 7.3.
6-chloro-4-hydroxy-3-(phenylmethyl)-1H-quinolin-2-one
(2R,5R)-2-(6-amino-2-fluoro-9-purinyl)-5-(hydroxymethyl)oxolane-3,4-diol
C10H12FN5O4 (285.08732840000005)
(3R)-5-(6-amino-2-chloro-9-purinyl)-2-(hydroxymethyl)-3-oxolanol
C10H12ClN5O3 (285.06286320000004)
Aureusidin-6-olate
An organic anion that is the conjugate base of aureusidin, arising from selective deprotonation of the hydroxy group at position 6 of the benzofuran moiety; major species at pH 7.3.
6beta-[(S)-1-hydroxyethyl]-2-[(R)-tetrahydrofuran-2-yl]pen-2-em-3-carboxylic acid
4-[[4-[Nitroso(oxo)methyl]phenyl]hydrazo]benzoic acid
2,3-dihydrobiochanin A(1-)
Conjugate base of 2,3-dihydrobiochanin A arising from selective deprotonation of the 7-hydroxy group.
(5R)-6-(1-hydroxyethyl)-7-oxo-3-[(2R)-tetrahydrofuran-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(oxolan-2-yl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
3-Methyl-4-thiophen-2-yl-2,4,4a,6,7,8-hexahydropyrazolo[3,4-b]quinolin-5-one
2-methylpropanoic acid [3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl] ester
(2E)-2-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2-(4-methyl-1,3-thiazol-2-yl)acetonitrile
C14H8FN3OS (285.03720899999996)
(5R,6S)-6-[(1S)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
(1R,10S,11R,12R,13S,14R)-3-amino-11-(hydroxymethyl)-6,9-dioxa-2,4-diazapentacyclo[8.3.1.01,7.05,13.08,12]tetradec-3-ene-8,11,14-triol
2-[[(2R)-2-formamido-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
1,3-Dimethoxy-2-hydroxy-10-methyl-9(10h)-acridinone
[3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] butanoate
Vidarabine monohydrate
C10H13N5O4.H2O (285.10731400000003)
D000890 - Anti-Infective Agents > D000998 - Antiviral Agents C471 - Enzyme Inhibitor > C29575 - DNA Polymerase Inhibitor C254 - Anti-Infective Agent > C281 - Antiviral Agent D009676 - Noxae > D000963 - Antimetabolites Vidarabine monohydrate is an adenine arabinoside. Vidarabine monohydrate an antiviral agent which is active against herpes simplex viruses (HSV) and varicella zoster viruses[1].
6alpha-[(R)-1-hydroxyethyl]-2-[(R)-tetrahydrofuran-2-yl]pen-2-em-3-carboxylic acid
(S,S)-asenapine
A 5-chloro-2-methyl-2,3,3a,12b-tetrahydrodibenzo[2,3:6,7]oxepino[4,5-c]pyrrole in which both of the stereocentres have S configuration.
(1S,2R)-1-C-(indol-3-yl)glycerol 3-phosphate(2-)
Dianion of (1S,2R)-1-C-(indol-3-yl)glycerol 3-phosphate arising from deprotonation of both phosphate OH groups.
2-hydroxygenistein(1-)
A flavonoid oxoanion obtained by deprotonation of the 7-hydroxy group of 2-hydroxygenistein. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).
(R,R)-asenapine
A 5-chloro-2-methyl-2,3,3a,12b-tetrahydrodibenzo[2,3:6,7]oxepino[4,5-c]pyrrole in which both of the stereocentres have R configuration.
1-C-(indol-3-yl)glycerol 3-phosphate(2-)
An organophosphate oxoanion resulting the from removal of two protons from the phosphate group of 1-C-(indol-3-yl)glycerol 3-phosphate.
luteolin-7-olate
A flavonoid oxoanion that is the conjugate base of luteolin, arising from selective deprotonation of the 7-hydroxy group.
4-nitrophenyl alpha-L-fucoside
C12H15NO7 (285.08484799999997)
An alpha-L-fucoside that is alpha-L-fucopyranose in which the anomeric hydroxy hydrogen is replaced by a 4-nitrophenyl group.
catechol beta-D-glucuronide(1-)
A carbohydrate acid derivative anion resulting from the removal of a proton from the carboxy group of catechol beta-D-glucuronide.
2'-Deoxyguanosine monohydrate
C10H15N5O5 (285.10731400000003)
2'-Deoxyguanosine monohydrate is an endogenous metabolite. 2'-Deoxyguanosine monohydrate is an endogenous metabolite.
4'-C-Azidouridine
4'-C-azidouridine (4'-Azidouridine) is a uridine analogue. Uridine has potential antiepileptic effects, and its analogs can be used to study anticonvulsant and anxiolytic activities, as well as to develop new antihypertensive agents[1]. 4'-C-Azidouridine is a click chemistry reagent, it contains an Azide group and can undergo copper-catalyzed azide-alkyne cycloaddition reaction (CuAAc) with molecules containing Alkyne groups. Strain-promoted alkyne-azide cycloaddition (SPAAC) can also occur with molecules containing DBCO or BCN groups.
Nucleoside-Analog-2
Nucleoside-Analog-2 is a 4'-Azidocytidine analogue against Hepatitis C virus (HCV) replication. Nucleoside-Analog-2 is a click chemistry reagent, it contains an Azide group and can undergo copper-catalyzed azide-alkyne cycloaddition reaction (CuAAc) with molecules containing Alkyne groups. Strain-promoted alkyne-azide cycloaddition (SPAAC) can also occur with molecules containing DBCO or BCN groups.
PI3K/Akt/mTOR-IN-2
PI3K/Akt/mTOR-IN-2 is a PI3K/AKT/mTOR pathway inhibitor. PI3K/Akt/mTOR-IN-2 possess anti-cancer effects and selectivity against MDA-MB-231 cells with IC50 value of 2.29 μM. PI3K/Akt/mTOR-IN-2 can induce cancer cell cycle arrest and apoptosis[1].
SIRT7 inhibitor 97491
SIRT7 inhibitor 97491, a potent SIRT7 inhibitor with an IC50 of 325 nM, reduces deacetylase activity of SIRT7 in a dose-dependent manner. SIRT7 inhibitor 97491 prevents tumor progression by increasing p53 stability through acetylation at K373/382. SIRT7 inhibitor 97491 promotes apoptosis through caspase pathway.[1].
(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl 2,4-dimethyl-1h-pyrrole-3-carboxylate
7-imino-2-methyl-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.1³,¹².0⁵,¹¹.0⁵,¹⁴]pentadecane-2,4,12-triol
(2r)-2,3-bis(formyloxy)propoxy(2-(methylamino)ethoxy)phosphinic acid
2-hydroxy-3-(4-methoxyphenyl)-1,2-dihydroindole-3-carboxylic acid
2-{[(5-hydroxy-2,5-dimethyl-4,6-dioxocyclohex-2-en-1-ylidene)amino]methyl}benzaldehyde
(13r)-16-methyl-13-(prop-1-en-2-yl)-3,5,14-trioxa-16-azatetracyclo[7.7.0.0²,⁶.0¹¹,¹⁵]hexadeca-1,6,8,11(15)-tetraen-10-one
(2r,3r)-2-hydroxy-3-(4-methoxyphenyl)-1,2-dihydroindole-3-carboxylic acid
4a,n-dedihydronoraugustamine
{"Ingredient_id": "HBIN010220","Ingredient_name": "4a,n-dedihydronoraugustamine","Alias": "NA","Ingredient_formula": "C16H15NO4","Ingredient_Smile": "C1CC2=NCCC23C4C1OC(O4)C5=CC6=C(C=C35)OCO6","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "4865","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
2-[(4s,7r)-10-chloro-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),9,12,14-tetraen-4-yl]acetonitrile
11,16,18-trioxa-4-azapentacyclo[11.7.0.0²,¹⁰.0³,⁷.0¹⁵,¹⁹]icosa-1(20),7,13,15(19)-tetraen-12-one
9-methoxy-8-oxa-17-azatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),2,4,6,10,15-hexaene-4,14-diol
(3s,4s)-3-methoxy-4-phenyl-3h-quinoline-2,4,5-triol
5-hydroxy-7-methoxy-3-methyl-2h-cyclohexa[g]isoquinoline-6,9,10-trione
(1r,2s,3s,4s,5r,9s,11s,12s,14r)-7-imino-2-methyl-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.1³,¹².0⁵,¹¹.0⁵,¹⁴]pentadecane-2,4,12-triol
4-hydroxy-2,3-dimethoxybenzo[g]quinoline-5,10-dione
2-({[(5r)-5-hydroxy-2,5-dimethyl-4,6-dioxocyclohex-2-en-1-ylidene]amino}methyl)benzaldehyde
3,5-dihydroxy-2,6-dimethyl-7-(2-methyl-1,3-thiazol-4-yl)hept-6-enoic acid
(1r,11s,18r,19s)-5,7,20,21-tetraoxa-14-azahexacyclo[16.2.1.0²,¹⁰.0⁴,⁸.0¹¹,¹⁵.0¹¹,¹⁹]henicosa-2(10),3,8,14-tetraene
3,13,21-triazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),2(10),4(9),5,7,11,15,17,19-nonaen-14-one
(3s,4s)-3-methoxy-4-phenyl-3h-quinoline-2,4,6-triol
(2s)-2-amino-4-(3,4-dihydroxy-5-methoxybenzoyloxy)butanoic acid
C12H15NO7 (285.08484799999997)
3,4,5-trihydroxy-6-methyloxan-2-yl 2,4-dimethyl-1h-pyrrole-3-carboxylate
n-{2-[6-(hydroxymethyl)-2h-1,3-benzodioxol-5-yl]phenyl}-n-methylformamide
2,6-dihydroxy-3-methoxy-4-methylbenzo[g]quinoline-5,10-dione
methyl 2-methoxy-1,5-dioxopyrrolo[1,2-a]quinoline-4-carboxylate
7,9-dihydroxy-6-methoxy-3-methylbenzo[g]isoquinoline-5,10-dione
(2s,3s,10r)-11,16,18-trioxa-4-azapentacyclo[11.7.0.0²,¹⁰.0³,⁷.0¹⁵,¹⁹]icosa-1(20),7,13,15(19)-tetraen-12-one
(3r,4s)-4-(4-methoxyphenyl)-3h-quinoline-2,3,4-triol
4,4,9-trimethyl-3,12,14-trioxa-9-azatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),2(7),5,10,15-pentaen-8-one
2-amino-8-(hydroxymethyl)-3-oxophenoxazine-1-carboximidic acid
(3s,4r)-4-(4-methoxyphenyl)-3h-quinoline-2,3,4-triol
5,10-dihydroxy-7-methoxy-3-methylcyclohexa[g]isoquinoline-6,9-dione
3,11,21-triazapentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),2,4,6,8,13,15,17,19-nonaen-10-one
4-hydroxy-3,6-dimethoxy-2-methyl-9h-carbazole-1-carbaldehyde
16-methyl-13-(prop-1-en-2-yl)-3,5,14-trioxa-16-azatetracyclo[7.7.0.0²,⁶.0¹¹,¹⁵]hexadeca-1,6,8,11(15)-tetraen-10-one
(2s,3r,5r,6e)-3,5-dihydroxy-2,6-dimethyl-7-(2-methyl-1,3-thiazol-4-yl)hept-6-enoic acid
4-[(1z)-2-hydroxyethenyl]phenyl (3z)-3-(hydroxyimino)-4-oxocyclohexa-1,5-diene-1-carboxylate
4-hydroxy-3-(3-hydroxy-3-methylindol-2-yl)-5,6-dimethylpyran-2-one
(3s)-3-hydroxy-3-[(2-hydroxy-4,5-dimethoxyphenyl)-c-hydroxycarbonimidoyl]propanoic acid
C12H15NO7 (285.08484799999997)
2-[(4s)-10-chloro-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),9,12,14-tetraen-4-yl]acetonitrile
(3s,4s)-4-(4-methoxyphenyl)-3h-quinoline-2,3,4-triol
(3r,4r)-4-(4-methoxyphenyl)-3h-quinoline-2,3,4-triol
3-hydroxy-3-[(2-hydroxy-4,5-dimethoxyphenyl)-c-hydroxycarbonimidoyl]propanoic acid
C12H15NO7 (285.08484799999997)
(6e)-3,5-dihydroxy-2,6-dimethyl-7-(2-methyl-1,3-thiazol-4-yl)hept-6-enoic acid
4-(2-hydroxyethenyl)phenyl 4-hydroxy-3-nitrosobenzoate
5,7,20,21-tetraoxa-14-azahexacyclo[16.2.1.0²,¹⁰.0⁴,⁸.0¹¹,¹⁵.0¹¹,¹⁹]henicosa-2(10),3,8,14-tetraene
2-amino-4-(3,4-dihydroxy-5-methoxybenzoyloxy)butanoic acid
C12H15NO7 (285.08484799999997)