Exact Mass: 313.07486120000004
Exact Mass Matches: 313.07486120000004
Found 347 metabolites which its exact mass value is equals to given mass value 313.07486120000004,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Hexaconazole
C14H17Cl2N3O (313.07486120000004)
CONFIDENCE standard compound; INTERNAL_ID 1269; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9950; ORIGINAL_PRECURSOR_SCAN_NO 9948 CONFIDENCE standard compound; INTERNAL_ID 1269; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9938; ORIGINAL_PRECURSOR_SCAN_NO 9937 CONFIDENCE standard compound; INTERNAL_ID 1269; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9900; ORIGINAL_PRECURSOR_SCAN_NO 9899 CONFIDENCE standard compound; INTERNAL_ID 1269; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9947; ORIGINAL_PRECURSOR_SCAN_NO 9942 CONFIDENCE standard compound; INTERNAL_ID 1269; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9912; ORIGINAL_PRECURSOR_SCAN_NO 9911 CONFIDENCE standard compound; INTERNAL_ID 1269; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9988; ORIGINAL_PRECURSOR_SCAN_NO 9986
Triazophos
C12H16N3O3PS (313.06499560000003)
CONFIDENCE standard compound; INTERNAL_ID 1193; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9355; ORIGINAL_PRECURSOR_SCAN_NO 9354 CONFIDENCE standard compound; INTERNAL_ID 1193; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9217; ORIGINAL_PRECURSOR_SCAN_NO 9214 CONFIDENCE standard compound; INTERNAL_ID 1193; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9286; ORIGINAL_PRECURSOR_SCAN_NO 9281 CONFIDENCE standard compound; INTERNAL_ID 1193; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9227; ORIGINAL_PRECURSOR_SCAN_NO 9226 CONFIDENCE standard compound; INTERNAL_ID 1193; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9231; ORIGINAL_PRECURSOR_SCAN_NO 9228 CONFIDENCE standard compound; INTERNAL_ID 1193; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9272; ORIGINAL_PRECURSOR_SCAN_NO 9270 C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor
Isazofos
C9H17ClN3O3PS (313.04167320000005)
CONFIDENCE standard compound; INTERNAL_ID 1018; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9196; ORIGINAL_PRECURSOR_SCAN_NO 9194 CONFIDENCE standard compound; INTERNAL_ID 1018; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9177; ORIGINAL_PRECURSOR_SCAN_NO 9175 CONFIDENCE standard compound; INTERNAL_ID 1018; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9178; ORIGINAL_PRECURSOR_SCAN_NO 9174 CONFIDENCE standard compound; INTERNAL_ID 1018; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9185; ORIGINAL_PRECURSOR_SCAN_NO 9183 CONFIDENCE standard compound; INTERNAL_ID 1018; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9194; ORIGINAL_PRECURSOR_SCAN_NO 9190 CONFIDENCE standard compound; INTERNAL_ID 1018; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9212; ORIGINAL_PRECURSOR_SCAN_NO 9210 C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor
5'-Phosphoribosyl-N-formylglycinamidine
5-Phosphoribosyl-N-formylglycinamidine, also known as FGAM or phosphoribosylformylglycinamidine, belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups. FGAM is a very strong basic compound (based on its pKa). Within humans, FGAM participates in several enzymatic reactions. FGAM is an intermediate in purine metabolism and it can be biosynthesized (along with L-glutamic acid) from 5-phosphoribosyl-N-formylglycinamide (FGAR) and L-glutamine. This reaction is catalyzed by the enzyme phosphoribosylformylglycinamidine synthase (EC 6.3.5.3). Additionally, FGAM can be converted into aminoimidazole ribotide (AIR) through its interaction with the enzyme trifunctional purine biosynthetic protein adenosine-3 (EC 6.3.3.1). Outside of the human body, FGAM has been detected, but not quantified in, several different foods, such as Welsh onions, green beans, chicories, European cranberries, and Mexican oregano. This could make FGAM a potential biomarker for the consumption of these foods. 5-Phosphoribosyl-n-formylglycineamidine is a substrate for Glucosamine-6-phosphate isomerase. [HMDB]. Phosphoribosylformylglycineamidine is found in many foods, some of which are greenthread tea, cardamom, mulberry, and carrot. COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
Karphos
CONFIDENCE standard compound; INTERNAL_ID 790; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9696; ORIGINAL_PRECURSOR_SCAN_NO 9695 CONFIDENCE standard compound; INTERNAL_ID 790; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9735; ORIGINAL_PRECURSOR_SCAN_NO 9730 CONFIDENCE standard compound; INTERNAL_ID 790; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9644; ORIGINAL_PRECURSOR_SCAN_NO 9642 CONFIDENCE standard compound; INTERNAL_ID 790; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9682; ORIGINAL_PRECURSOR_SCAN_NO 9680 CONFIDENCE standard compound; INTERNAL_ID 790; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9725; ORIGINAL_PRECURSOR_SCAN_NO 9724 CONFIDENCE standard compound; INTERNAL_ID 790; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9709; ORIGINAL_PRECURSOR_SCAN_NO 9708
Chlorozotocin
C9H16ClN3O7 (313.06767360000003)
C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent D009676 - Noxae > D002273 - Carcinogens D000970 - Antineoplastic Agents
Amoxapine
C17H16ClN3O (313.09818359999997)
Amoxapine, the N-demethylated derivative of the antipsychotic agent loxapine, is a dibenzoxazepine-derivative tricyclic antidepressant (TCA). TCAs are structurally similar to phenothiazines. They contain a tricyclic ring system with an alkyl amine substituent on the central ring. In non-depressed individuals, amoxapine does not affect mood or arousal, but may cause sedation. In depressed individuals, amoxapine exerts a positive effect on mood. TCAs are potent inhibitors of serotonin and norepinephrine reuptake. In addition, TCAs down-regulate cerebral cortical β-adrenergic receptors and sensitize post-synaptic serotonergic receptors with chronic use. The antidepressant effects of TCAs are thought to be due to an overall increase in serotonergic neurotransmission. TCAs also block histamine H1 receptors, α1-adrenergic receptors and muscarinic receptors, which accounts for their sedative, hypotensive and anticholinergic effects (e.g. blurred vision, dry mouth, constipation, urinary retention), respectively. See toxicity section below for a complete listing of side effects. Amoxapine may be used to treat neurotic and reactive depressive disorders, endogenous and psychotic depression, and mixed symptoms of depression and anxiety or agitation. N - Nervous system > N06 - Psychoanaleptics > N06A - Antidepressants > N06AA - Non-selective monoamine reuptake inhibitors D018377 - Neurotransmitter Agents > D014179 - Neurotransmitter Uptake Inhibitors > D018759 - Adrenergic Uptake Inhibitors D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D017367 - Selective Serotonin Reuptake Inhibitors C78272 - Agent Affecting Nervous System > C265 - Antidepressant Agent > C94727 - Tricyclic Antidepressant D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents > D018492 - Dopamine Antagonists D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents D049990 - Membrane Transport Modulators
Flunitrazepam
A benzodiazepine with pharmacologic actions similar to those of diazepam that can cause anterograde amnesia. Some reports indicate that it is used as a date rape drug and suggest that it may precipitate violent behavior. The United States Government has banned the importation of this drug. [PubChem] N - Nervous system > N05 - Psycholeptics > N05C - Hypnotics and sedatives > N05CD - Benzodiazepine derivatives D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014151 - Anti-Anxiety Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic > C1012 - Benzodiazepine D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018757 - GABA Modulators C78272 - Agent Affecting Nervous System > C28197 - Antianxiety Agent
Phosphoribosylformylglycinamidine
Phosphoribosylformylglycinamidine, also known as formylglycinamidine ribonucleotide (FGAM), is a substrate for glucosamine-6-phosphate isomerase. Phosphoribosylformylglycinamidine is found in many foods, some of which are greenthread tea, cardamom, mulberry, and carrot. 5-Phosphoribosyl-n-formylglycineamidine is a substrate for Glucosamine-6-phosphate isomerase. [HMDB]. Phosphoribosylformylglycineamidine is found in many foods, some of which are greenthread tea, cardamom, mulberry, and carrot. COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
(S)-5'-Deoxy-5'-(methylsulfinyl)adenosine
C11H15N5O4S (313.08447100000006)
(S)-5-Deoxy-5-(methylsulfinyl)adenosine is found in mushrooms. (S)-5-Deoxy-5-(methylsulfinyl)adenosine is produced by Ganoderma lucidum (reishi). Production by Ganoderma lucidum (reishi). (R)-5-Deoxy-5-(methylsulfinyl)adenosine is found in mushrooms.
Avenanthramide 1f
Avenanthramide 1f is a polyphenol compound found in foods of plant origin (PMID: 20428313)
Tyramine glucuronide
Tyramine glucuronide is a natural human metabolite of Tyramine generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. Tyramine glucuronide is a natural human metabolite of Tyramine generated in the liver by UDP glucuonyltransferase.
Avenanthramide E
(Z)-Avenanthramide E is found in cereals and cereal products. (Z)-Avenanthramide E is isolated from oat. Isolated from the oat Avena sativa. Avenanthramide E is found in oat and cereals and cereal products.
norcisapride
C14H20ClN3O3 (313.11931200000004)
norcisapride is a metabolite of cisapride. Cisapride is a gastroprokinetic agent, a drug which increases motility in the upper gastrointestinal tract. It acts directly as a serotonin 5-HT4 receptor agonist and indirectly as a parasympathomimetic. Stimulation of the serotonin receptors increases acetylcholine release in the enteric nervous system. It has been sold under the trade names Prepulsid (Janssen-Ortho) and Propulsid (in the U.S.). It was discovered by Janssen Pharmaceutica in 1980. (Wikipedia)
2-Methylthioadenosine
C11H15N5O4S (313.08447100000006)
4-(4-Guanidinobenzoyloxy)phenylacetate
L-Chlorozotocin
C9H16ClN3O7 (313.06767360000003)
D009676 - Noxae > D002273 - Carcinogens D000970 - Antineoplastic Agents
Arimoclomol
C14H20ClN3O3 (313.11931200000004)
BEMESETRON
C15H17Cl2NO2 (313.06362820000004)
Benorilate
N - Nervous system > N02 - Analgesics > N02B - Other analgesics and antipyretics > N02BA - Salicylic acid and derivatives D000893 - Anti-Inflammatory Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D012459 - Salicylates 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 D018501 - Antirheumatic Agents
Ecopipam
C19H20ClNO (313.12333400000006)
Flubendazole
P - Antiparasitic products, insecticides and repellents > P02 - Anthelmintics > P02C - Antinematodal agents > P02CA - Benzimidazole derivatives D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000871 - Anthelmintics C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C250 - Antihelminthic Agent Flubendazole is an anthelmintic drug based on altering microtubule structure, inhibition of tubulin polymerization and disruption of microtubule function. Flubendazole induces apoptosis in human colorectal cancer (CRC) by blocking the STAT3 signaling axis and activation of autophagy. Flubendazole induces P53 expression and reduced Cyclin B1 and p-cdc2 expression. Flubendazole is an antitumor agent. Flubendazole can be used for worm and intestinal parasites[1][2].
Mitonafide
C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D007364 - Intercalating Agents D000890 - Anti-Infective Agents > D000998 - Antiviral Agents D000970 - Antineoplastic Agents
N-(4-Methylphenyl)diphenimide
Pipethiadene
N-(5-Chlorosalicyloyl)-8-aminocaprylic acid
C15H20ClNO4 (313.10807900000003)
Menisdaurin
(2Z)-2-[(4S,6R)-4-hydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-ylidene]acetonitrile is a natural product found in Sinomenium acutum, Ilex verticillata, and other organisms with data available.
Flubendazole
P - Antiparasitic products, insecticides and repellents > P02 - Anthelmintics > P02C - Antinematodal agents > P02CA - Benzimidazole derivatives D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000871 - Anthelmintics C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C250 - Antihelminthic Agent CONFIDENCE standard compound; EAWAG_UCHEM_ID 3659 CONFIDENCE standard compound; INTERNAL_ID 1163 CONFIDENCE standard compound; INTERNAL_ID 1063 Flubendazole is an anthelmintic drug based on altering microtubule structure, inhibition of tubulin polymerization and disruption of microtubule function. Flubendazole induces apoptosis in human colorectal cancer (CRC) by blocking the STAT3 signaling axis and activation of autophagy. Flubendazole induces P53 expression and reduced Cyclin B1 and p-cdc2 expression. Flubendazole is an antitumor agent. Flubendazole can be used for worm and intestinal parasites[1][2].
N-(Benzoyloxy)-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboximidamide
4-Amino-benzoyl-glucuronid|4-Amino-benzoylglucuronid|<1-(4-Amino-benzoyl)-glucosid>-uronsaeure
O1-(2-carbamoyl-phenyl)-beta-D-glucopyranuronic acid|O1-(2-Carbamoyl-phenyl)-beta-D-glucopyranuronsaeure|Salicylamide glucuronide
2-beta-D-glucopyranosyloxy-p-hydroxy-6,7-dihydromandelonitrile
O1-(3-carbamoyl-phenyl)-beta-D-glucopyranuronic acid|O1-(3-Carbamoyl-phenyl)-beta-D-glucopyranuronsaeure
desulfobenzyl GL|desulfoglucotropaeolin|DS-GTL
C14H19NO5S (313.09838840000003)
(E)-3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)-2-oxoethyl]prop-2-enamide|tribulusamide D
O1-(4-carbamoyl-phenyl)-beta-D-glucopyranuronic acid|O1-(4-Carbamoyl-phenyl)-beta-D-glucopyranuronsaeure
(2R)-2-(beta-D-glucopyranosyloxy)phenylacetamide|(2R)-2-O-(beta-D-glucopyranosyl)mandelamide|2-beta-D-glucopyranosyloxy-2-phenylacetic acid amide|prunasinamide
1-[(beta-D-glucopyranosyloxy)methyl]-5,6-dihydropyrrolizin-7-one|7-[(beta-D-glucopyranosyloxy)methy]-2,3-dihydro-1H-pyrrolizin-1-one
flunitrazepam
N - Nervous system > N05 - Psycholeptics > N05C - Hypnotics and sedatives > N05CD - Benzodiazepine derivatives D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014151 - Anti-Anxiety Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic > C1012 - Benzodiazepine D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018757 - GABA Modulators C78272 - Agent Affecting Nervous System > C28197 - Antianxiety Agent CONFIDENCE standard compound; EAWAG_UCHEM_ID 3681 CONFIDENCE standard compound; INTERNAL_ID 1595
C14H19NO7_(2R)-2-(beta-D-Glucopyranosyloxy)-2-phenylacetamide
(6R)-5,6,7,8-Tetrahydro-L-biopterin dihydrochloride
amoxapine
C17H16ClN3O (313.09818359999997)
N - Nervous system > N06 - Psychoanaleptics > N06A - Antidepressants > N06AA - Non-selective monoamine reuptake inhibitors D018377 - Neurotransmitter Agents > D014179 - Neurotransmitter Uptake Inhibitors > D018759 - Adrenergic Uptake Inhibitors D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D017367 - Selective Serotonin Reuptake Inhibitors C78272 - Agent Affecting Nervous System > C265 - Antidepressant Agent > C94727 - Tricyclic Antidepressant D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents > D018492 - Dopamine Antagonists D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents D049990 - Membrane Transport Modulators CONFIDENCE standard compound; INTERNAL_ID 902; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7940; ORIGINAL_PRECURSOR_SCAN_NO 7938 CONFIDENCE standard compound; INTERNAL_ID 902; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7961; ORIGINAL_PRECURSOR_SCAN_NO 7960 CONFIDENCE standard compound; INTERNAL_ID 902; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7991; ORIGINAL_PRECURSOR_SCAN_NO 7989 CONFIDENCE standard compound; INTERNAL_ID 902; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7990; ORIGINAL_PRECURSOR_SCAN_NO 7988 CONFIDENCE standard compound; INTERNAL_ID 902; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7970; ORIGINAL_PRECURSOR_SCAN_NO 7967 CONFIDENCE standard compound; INTERNAL_ID 902; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7997; ORIGINAL_PRECURSOR_SCAN_NO 7994
Salinosporamide A
C15H20ClNO4 (313.10807900000003)
A salinosporamide in which the core (1R)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione skeleton is substituted at positions 1, 4, and 5 by (1S)-cyclohex-2-en-1-yl(hydroxy)methyl, 2-chloroethyl, and methyl groups, respectively (the 1R,4R,5S diastereoisomer). A potent proteasome inhibitor, it has attracted interest for potential use in the treatment of various cancers.
2-Methylthioadenosine; LC-tDDA; CE10
C11H15N5O4S (313.08447100000006)
2-Methylthioadenosine; LC-tDDA; CE20
C11H15N5O4S (313.08447100000006)
2-Methylthioadenosine; LC-tDDA; CE30
C11H15N5O4S (313.08447100000006)
2-Methylthioadenosine; LC-tDDA; CE40
C11H15N5O4S (313.08447100000006)
2-Methylthioadenosine; AIF; 0eV; CorrDec
C11H15N5O4S (313.08447100000006)
2-Methylthioadenosine; AIF; 30eV; CorrDec
C11H15N5O4S (313.08447100000006)
2-Methylthioadenosine; AIF; 10eV; CorrDec
C11H15N5O4S (313.08447100000006)
2-Methylthioadenosine; AIF; 0eV; MS2Dec
C11H15N5O4S (313.08447100000006)
2-Methylthioadenosine; AIF; 10eV; MS2Dec
C11H15N5O4S (313.08447100000006)
2-Methylthioadenosine; AIF; 30eV; MS2Dec
C11H15N5O4S (313.08447100000006)
Benorilate
N - Nervous system > N02 - Analgesics > N02B - Other analgesics and antipyretics > N02BA - Salicylic acid and derivatives D000893 - Anti-Inflammatory Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D012459 - Salicylates 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 D018501 - Antirheumatic Agents
Norcisapride
C14H20ClN3O3 (313.11931200000004)
5'-Deoxy-5'-(methylsulfinyl)adenosine, 9CI
C11H15N5O4S (313.08447100000006)
D-Glucose,2-deoxy-2-[[(phenylmethoxy)carbonyl]amino]-
(1R,2S)-Methyl 1-amino-2-vinylcyclopropanecarboxylate 4-methylbenzenesulfonate
C14H19NO5S (313.09838840000003)
6-(BROMOMETHYL)-4-(3-METHOXYPROPYL)-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE
tert-Butyl 7,8-dihydro-2-(methylsulfonyl)pyrido[4,3-d]pyrimidine-6(5H)-carboxylate
C13H19N3O4S (313.10962140000004)
[2-(4,6-DIMETHYL-QUINAZOLIN-2-YLAMINO)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-4-YL]-ACETIC ACID
2-(1-Oxy-pyridin-2-yl)-1,1,3,3-tetramethylisothiouronium tetrafluoroborate
TERT-BUTYL 3-((4-CHLOROPYRIMIDIN-2-YL)OXY)PIPERIDINE-1-CARBOXYLATE
C14H20ClN3O3 (313.11931200000004)
tert-butyl 4-(6-chloropyrimidin-4-yl)oxypiperidine-1-carboxylate
C14H20ClN3O3 (313.11931200000004)
tert-butyl 4-(6-chloropyridazin-3-yl)oxypiperidine-1-carboxylate
C14H20ClN3O3 (313.11931200000004)
1,4-Dihydro-1-(6-methoxy-1H-benzimidazol-2-yl)-3,5-dimethyl-4-oxo-2-pyridinecarboxylic acid
9,10-Anthracenedione,1-amino-4-hydroxy-2-(2-methoxyethoxy)-
Boc-(R)-3-AMino-4-(3-chloro-phenyl)-butyric acid
C15H20ClNO4 (313.10807900000003)
[2-(3-BROMO-PHENYL)-2-OXO-ETHYL]-CARBAMIC ACID TERT-BUTYL ESTER
4-BROMO-N,N-DIISOPROPYL-3-METHOXYBENZAMIDE
C14H20BrNO2 (313.06773200000003)
BenzeneMethanol, α-(aminomethyl)-α-(4-chlorophenyl)-4-(1H-pyrazol-4-yl)-
C17H16ClN3O (313.09818359999997)
7-piperazin-1-yl-2-(3-pyridyl)thiazolo[5,4-d]pyrimidin-5-amine
C14H15N7S (313.11095900000004)
(2S, 3S)-3-(Boc-amino)-2-Methyl-3-(4-chlorophenyl)propionic acid
C15H20ClNO4 (313.10807900000003)
ethyl 5-oxo-3-[3-(trifluoromethyl)phenyl]-2H-1,2,4-triazine-6-carboxylate
MDL 72222
C15H17Cl2NO2 (313.06362820000004)
Bemesetron (MDL 72222) is a selective 5-HT3 receptor antagonist with an IC50 of 0.33 nM[1]. Neuroprotective effect[2].
tert-Butyl 6-bromo-2H-benzo[b][1,4]oxazine-4(3H)-carboxylate
5-[(4-METHOXYPHENOXY)METHYL]-4-PHENYL-4H-1,2,4-TRIAZOLE-3-THIOL
2-(7-amino-4-methyl-2-oxo-6-sulfochromen-3-yl)acetic acid
3-(2,6-dichloro-phenyl)-5-isopropyl-isoxazole-4-carboxylic acid methyl ester
C14H13Cl2NO3 (313.02724480000006)
YM 976
C17H16ClN3O (313.09818359999997)
Sapropterin dihydrochloride
C26170 - Protective Agent > C275 - Antioxidant
3-(2,6-Dimethylmorpholin-4-yl)-4-methylsulfonylbenzoicacid
C14H19NO5S (313.09838840000003)
tert-Butyl N-[2-(4-bromophenyl)-2-oxoethyl]carbamate
N-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzamide
(4R,5S)-5-(3,5-bis(trifluoroMethyl)phenyl)-4-Methyloxazolidin-2-one
Boc-(R)-3-amino-4-(4-chlorophenyl)-butyric acid
C15H20ClNO4 (313.10807900000003)
Ethyl 4-(methylsulfonyl)-2-(4-morpholinyl)benzoate
C14H19NO5S (313.09838840000003)
TERT-BUTYL (5-BROMOPYRIMIDIN-2-YL)(CYCLOPROPYL)CARBAMATE
3-[[1-(2,4-DICHLOROPHENYL)-2-(1H-IMIDAZOL-1-YL)ETHYL]AMINO]-1-PROPANOL
C14H17Cl2N3O (313.07486120000004)
3-(CHLOROPHENYLMETHYL)-1H-INDOLE-2-CARBOXYLIC ACID ETHYL ESTER
Boc-(S)-3-amino-4-(2-chlorophenyl)-butyric acid
C15H20ClNO4 (313.10807900000003)
Boc-(S)-3-Amino-4-(3-chloro-phenyl)-butyric acid
C15H20ClNO4 (313.10807900000003)
Boc-(S)-3-Amino-4-(4-chloro-phenyl)-butyric acid
C15H20ClNO4 (313.10807900000003)
(4R,5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
(2-Methyl-4-phenylquinolin-3-yl)acetic acid hydrochloride
5-BroMo-2-Methoxypyridine-3-boronic acid, pinacol ester
C12H17BBrNO3 (313.0484782000001)
1-benzyl-5-chlorospiro[1H-2-benzofuran-3,4-piperidine]
C19H20ClNO (313.12333400000006)
Arimoclomol
C14H20ClN3O3 (313.11931200000004)
C26170 - Protective Agent > C2459 - Chemoprotective Agent > C2080 - Cytoprotective Agent N - Nervous system
(3-(N-cyclohexylsulfamoyl)-4-Methoxyphenyl)boronic acid
C13H20BNO5S (313.11551800000007)
2-N-BOC-2-AMINOMETHYL-3-(3-CHLORO-PHENYL)-PROPIONIC ACID
C15H20ClNO4 (313.10807900000003)
1-Naphthalenesulfonicacid, 8-[(4-methylphenyl)amino]-
8-chloro-1-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
2-(Fluoroacetyl)-3-(2-methylphenyl)-6-nitroquinazolin-4(3H)-one
5-CHLORO-2-(3-HYDROXYMETHYL-4H-1,2,4-TRIAZOL-4-YL)BENZOPHENONE
Amezinium metilsulfate
C - Cardiovascular system > C01 - Cardiac therapy > C01C - Cardiac stimulants excl. cardiac glycosides > C01CA - Adrenergic and dopaminergic agents D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D013566 - Sympathomimetics C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C87053 - Adrenergic Agonist D004791 - Enzyme Inhibitors > D008996 - Monoamine Oxidase Inhibitors Amezinium metilsulfate has multiple mechanisms, including stimulation of alpha and beta-1 receptors and inhibition ofnoradrenaline and tyramine uptake. Target: alpha and beta-1 receptors Amezinium metilsulfate is a sympathomimetic drug used for the treatment of low blood pressure. Cardiovascular effects of the new sympathomimetic Amezinium metilsulphate are investigated in 25 patients compared with a control group (n = 25). During spinal/epidural anaesthesia 5 mg amezinium is given i.v. if blood pressure dropped greater than 20 mmHg. from starting-point. A significant recovery of blood pressure (epidural anaesthesia: syst 21\%, diast 9\%; spinal anaesthesia: syst 13\%, diast 6.6\%) and a decrease in heart rate (6.8\% resp. 4,5\%) are thought due to peripheral vasoconstriction. Amezinium proves a stimulating drug for alpha- and beta 1-receptors by stabilising the systemic blood pressure in spinal/epidural anaesthesia.
2-N-BOC-2-AMINOMETHYL-3-(4-CHLORO-PHENYL)-PROPIONIC ACID
C15H20ClNO4 (313.10807900000003)
benzyl 4-(methanesulfonyloxy)piperidine-1-carboxylate
C14H19NO5S (313.09838840000003)
3-[1-[(3,5-difluorophenyl)methyl]indol-3-yl]prop-2-enoic acid
C18H13F2NO2 (313.09143020000005)
METHYL 4-(PROPYLSULFONYL)-3-(1H-PYRROL-1-YL)THIOPHENE-2-CARBOXYLATE
2,3-DIHYDRO-2-SPIRO-4-[8-AMINONAPHTHALEN-1(4H)-ONE]PERIMIDINE
Ticalopride
C14H20ClN3O3 (313.11931200000004)
C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic
methyl 4-(isopropylsulfonyl)-3-(1H-pyrrol-1-yl)thiophene-2-carboxylate
3-(4-fluorophenyl)-5-p-tolyl-4,5-dihydro-1h-pyrazole-1-carbothioamide
Boc-(R)-3-amino-4-(2-chlorophenyl)-butyric acid
C15H20ClNO4 (313.10807900000003)
2-Methyl-5-{3-[4-(methylsulfonyl)phenyl]-2-furyl}pyridine
2-chloro-N-(2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetamide
8-chloro-1-methyl-1,2,3,4-tetrahydropyrimido[1,6-a]pyrimidin-6-one trifluoroacetate
Ethyl 6,7-difluoro-2-ethylmercapto-4-hydroxyquinoline-3-carboxylate
1-[3-(3-Bromophenoxy)propyl]-4-piperidinol
C14H20BrNO2 (313.06773200000003)
7-Amino-3-(1,2,3-triazol-4-ylthio)methyl cephalosporanic acid
5-（4-Chlorophenyl)-3-p-tolyl-4,5-dihydro-1H-pyrazole-1-carboxamide
C17H16ClN3O (313.09818359999997)
2-(5-(4-fluorobenzyl)-3-(pyridin-4-yl)-4,5-dihydro-1H-pyrazol-1-yl)acetic acid
(6-BROMO-HEXYL)-CARBAMIC ACID BENZYL ESTER
C14H20BrNO2 (313.06773200000003)
Ecopipam
C19H20ClNO (313.12333400000006)
D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014150 - Antipsychotic Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents > D018492 - Dopamine Antagonists D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants C78272 - Agent Affecting Nervous System > C28197 - Antianxiety Agent
8-Azabicyclo(3.2.1]octane, 3-(3,4-dichlorophenyl)-2-(methoxymethyl)-8-methyl-, (1R,2R,3S,5S)-
3-Tropanyl-3,5-dichlorobenzoate
C15H17Cl2NO2 (313.06362820000004)
D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D012702 - Serotonin Antagonists
4-Thiazolidinecarboxylic acid, 2-(2-hydroxyphenyl)-3-(3-mercapto-1-oxopropyl)-
D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors > D000806 - Angiotensin-Converting Enzyme Inhibitors D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents
N-(5-Chlorosalicyloyl)-8-aminocaprylic acid
C15H20ClNO4 (313.10807900000003)
4-[2-(4-Methoxycarbonylphenyl)iminohydrazinyl]benzoic acid methyl ester
N-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-4-amine
1-(3,4-Dimethylphenyl)-3-(2-pyrimidinylthio)pyrrolidine-2,5-dione
N-(2,3-dimethylphenyl)-5-(2-fluorophenyl)-6H-1,3,4-thiadiazin-2-amine
4-Chloro-2-[[(1-methyl-5-phenyl-2-imidazolyl)amino]methyl]phenol
C17H16ClN3O (313.09818359999997)
3-[5-(4-Fluorophenyl)-1-(2-furanylmethyl)-2-pyrrolyl]propanoic acid
C18H16FNO3 (313.11141580000003)
N,N,1-triethyl-2-sulfanyl-1H-1,3-benzodiazole-5-sulfonamide
4-(2-Chlorophenoxy)-5-methoxy-2-(2-pyridinyl)pyrimidine
4-(2-Fluorophenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one
3-(4-chlorophenyl)-2-methyl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9(4H)-one
C17H16ClN3O (313.09818359999997)
Marizomib
C15H20ClNO4 (313.10807900000003)
C274 - Antineoplastic Agent > C163758 - Targeted Therapy Agent > C2160 - Proteasome Inhibitor C471 - Enzyme Inhibitor
4-[4-(4-Methyl-2-methylamino-thiazol-5-YL)-pyrimidin-2-ylamino]-phenol
C15H15N5OS (313.09972600000003)
(2s,3s)-3-Formyl-2-({[(4-methylphenyl)sulfonyl]amino}methyl)pentanoic acid
C14H19NO5S (313.09838840000003)
6-(Hydroxyethyldithio)-8-(aminomethylthio)octanoic acid
9-(2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)purin-6-amine
6-(2-carbamoylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
3-(4-Morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol
Avenanthramide 1f
Avenanthramide 1f is a polyphenol compound found in foods of plant origin (PMID: 20428313)
7,8-Dihydropteroate
A pteroate that is the conjugate base of 7,8-dihydropteroic acid, arising from deprotonation of the carboxy group.
3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromenium
2-[[(2R)-2-amino-3-[(4-nitrophenyl)methylsulfanyl]propanoyl]amino]acetic acid
4-Methyl-2,7-diphenyl-8H-pyrido[2,3-d]pyrimidin-5-one
N-[[[(2-methylphenyl)-oxomethyl]hydrazo]-sulfanylidenemethyl]benzamide
6-[[[5-(Ethylthio)-1,3,4-thiadiazol-2-yl]amino]-oxomethyl]-1-cyclohex-3-enecarboxylic acid
Ethyl 6-(4-methoxyphenoxy)imidazo[1,2-b]pyridazine-2-carboxylate
3-[(2-Fluorophenyl)methyl]-5-methyl-4-thieno[3,4]pyrrolo[1,3-d]pyrimidinone
C16H12FN3OS (313.06850740000004)
2-[[2,3-Dihydro-1,4-benzodioxin-6-yl(oxo)methyl]amino]benzoic acid methyl ester
2-[(4-Methylphenyl)sulfonylamino]acetic acid (2-oxo-3-oxolanyl) ester
2-Nitrobenzoic acid [1-(4-methylphenyl)-1-oxopropan-2-yl] ester
2-methyl-N-[(5-nitro-2-furanyl)methylideneamino]-3-imidazo[1,2-a]pyridinecarboxamide
2-(2,4-dichloro-6-methylphenoxy)-N-(2-furylmethyl)acetamide
C14H13Cl2NO3 (313.02724480000006)
4-chloro-N-(4-hydrazinyl-6-methyl-2-pyrimidinyl)benzenesulfonamide
N-[1-[(4-chlorophenyl)methyl]-4-pyrazolyl]-2-pyrazinecarboxamide
N-(2,3-dihydro-1H-inden-5-yl)-2-[(2-nitro-3-pyridinyl)oxy]acetamide
4-Mercapto-6-oxo-3-phenyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile
1-(4-Methylphenyl)sulfonyl-4-phenyl-3-pyrazolamine
N-(2-pyridinyl)-2-[[5-(3-pyridinyl)-1,3,4-oxadiazol-2-yl]thio]acetamide
3-[(4-Fluorophenyl)methyl]-5-methyl-4-thieno[3,4]pyrrolo[1,3-d]pyrimidinone
C16H12FN3OS (313.06850740000004)
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxybenzoyl)oxyoxane-2-carboxylate
N-(2,6-Dimethyl-phenyl)-2-(9H-purin-6-ylsulfanyl)-acetamide
C15H15N5OS (313.09972600000003)
7-Chloro-2,3-dihydro-2,2-dihydroxy-5-phenyl-1H-1,4-benzodiazepine-3-carboxylate
C16H10ClN2O3- (313.03799200000003)
4-[(4-Methylphenyl)thio]-3-nitro-1-benzopyran-2-one
C16H11NO4S (313.04087660000005)
N-[3-carbamoyl-5-[diethylamino(oxo)methyl]-4-methyl-2-thiophenyl]carbamic acid methyl ester
C13H19N3O4S (313.10962140000004)
N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide(1+)
3-[(6-Chloro-2-phenyl-1-benzopyran-4-ylidene)amino]-1-propanol
[(2S)-2-[(2R)-2-[[(2R)-2-azaniumylpropanoyl]amino]propanoyl]oxy-3-hydroxypropyl] phosphate
C9H18N2O8P- (313.08007380000004)
(2S,3S,4S,5R,6S)-6-(2-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylate
[1-Acetyloxy-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropan-2-yl] propanoate
C10H20NO8P (313.09264900000005)
Triazophos
C12H16N3O3PS (313.06499560000003)
C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor
Isazofos
C9H17ClN3O3PS (313.04167320000005)
C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor
D-Glucose, 2-((((2-chloroethyl)nitrosoamino)carbonyl)amino)-2-deoxy-
C9H16ClN3O7 (313.06767360000003)
C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent D009676 - Noxae > D002273 - Carcinogens D000970 - Antineoplastic Agents
(S)-5-Deoxy-5-(methylsulfinyl)adenosine
C11H15N5O4S (313.08447100000006)
5-Deoxy-5-(methylsulfinyl)adenosine
C11H15N5O4S (313.08447100000006)
A member of the class of adenosines obtained by replacement of the 5-hydroxy group of adenosine by a methylsulfinyl group.
laccaic acid D(1-)
A monocarboxylic acid that is the conjugate base of laccaic acid D, obtained from the deprotonation of the carboxy group. Major species at pH 7.3.
AT13148
C17H16ClN3O (313.09818359999997)
AT13148 is an orally active and ATP-competitive, multi-AGC kinase inhibitor with IC50s of 38 nM/402 nM/50 nM, 8 nM, 3 nM, and 6 nM/4 nM for Akt1/2/3, p70S6K, PKA, and ROCKI/II, respectively.
KRA-533
KRA-533 is a potent KRAS agonist. KRA-533 binds to the GTP/GDP binding pocket in the KRAS protein to prevent GTP cleavage, resulting in the accumulation of constitutively active GTP-bound KRAS that triggers both apoptotic and autophagic cell death pathways in cancer cells.
PNB-001
PNB-001 is an orally active CCK2 selective ligand and antagonist. PNB-001 has anti-inflammatory and analgesic activities[1].
(2r,3r,4s,5s)-2-(6-aminopurin-9-yl)-5-(methanesulfinylmethyl)oxolane-3,4-diol
C11H15N5O4S (313.08447100000006)
2-[(1z)-4-hydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-2-en-1-ylidene]acetonitrile
2-[(2-hydroxy-1,3-benzoxazol-6-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
(2e)-3-[(7s)-8,11-dihydroxy-12-methyl-2-oxo-3,9-diazatricyclo[8.4.0.0³,⁷]tetradeca-1(14),4,8,10,12-pentaen-5-yl]prop-2-enimidic acid
2-acetyl-n-[2-(1h-indol-3-yl)ethyl]-1,3-thiazole-4-carboximidic acid
(2s,3r,4s,5s,6r)-2-[(2-hydroxy-1,3-benzoxazol-6-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
2-[(1e,4s,6s)-4-hydroxy-6-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-2-en-1-ylidene]acetonitrile
2-amino-3-{[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-yl]sulfanyl}propanoic acid
C14H19NO5S (313.09838840000003)
2-({[(2s,3s,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)-2-methoxyoxolan-2-yl]methyl}amino)benzoic acid
5,4'-dihydroxyl-6,7-dimethoxyl-8-c-[β-d-xylo-copyranosyl-(1→2)]-β-d-glucopyranosylflavone
C10H17ClFN3O5 (313.08407139999997)
{"Ingredient_id": "HBIN011052","Ingredient_name": "5,4'-dihydroxyl-6,7-dimethoxyl-8-c-[\u03b2-d-xylo-copyranosyl-(1\u21922)]-\u03b2-d-glucopyranosylflavone","Alias": "NA","Ingredient_formula": "C10H17ClFN3O5","Ingredient_Smile": "CC(C(=O)O)NC(=O)C(CCC(C(C(=O)O)N)(F)Cl)N","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "5948","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
2-[(1z,4s,6s)-4-hydroxy-6-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-2-en-1-ylidene]acetonitrile
(2r)-2-[(4s)-4-hydroxycyclohexa-1,5-dien-1-yl]-2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}acetonitrile
(1r,4r,5s)-4-(2-chloroethyl)-1-[(s)-(1s)-cyclohex-2-en-1-yl(hydroxy)methyl]-3-hydroxy-5-methyl-6-oxa-2-azabicyclo[3.2.0]hept-2-en-7-one
C15H20ClNO4 (313.10807900000003)
2-hydroxy-5-({4-[(4-hydroxyphenyl)methyl]-1-methylimidazol-2-yl}imino)-3-methylimidazol-4-one
2-[(2-hydroxy-1,3-benzoxazol-5-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
(2r)-2-amino-3-{[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-yl]sulfanyl}propanoic acid
C14H19NO5S (313.09838840000003)
(2s)-2-{[hydroxy(4-hydroxy-3,5-dimethoxyphenyl)methylidene]amino}butanedioic acid
2-[(1z,4r,6s)-4-hydroxy-6-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-2-en-1-ylidene]acetonitrile
(2s)-7-amino-2,4-dimethyl-2-(2-oxopropyl)naphtho[2,1-b]furan-1,6,9-trione
2-{[(2e)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}benzoic acid
2-({[(2r,3s,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)-2-methoxyoxolan-2-yl]methyl}amino)benzoic acid
2-(4-hydroxyphenyl)-n-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanimidic acid
(2s)-2-{[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-yl]amino}-3-sulfanylpropanoic acid
C14H19NO5S (313.09838840000003)
5-methyl-5,10,20-triazapentacyclo[11.7.1.0²,⁷.0⁹,²¹.0¹⁴,¹⁹]henicosa-1(20),2(7),3,9,11,13(21),14(19),15,17-nonaene-6,8-dione
7-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2,3-dihydropyrrolizin-1-one
2-[(1z,4s,6r)-4-hydroxy-6-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-2-en-1-ylidene]acetonitrile
(2s)-2-[(4s)-4-hydroxycyclohexa-1,5-dien-1-yl]-2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}acetonitrile
2-({[3,4-dihydroxy-5-(hydroxymethyl)-2-methoxyoxolan-2-yl]methyl}amino)benzoic acid
2-(4-hydroxycyclohexa-1,5-dien-1-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}acetonitrile
2-amino-8-(methoxycarbonyl)-3-oxophenoxazine-1-carboximidic acid
5-[(1r)-5-hydroxy-7-methoxy-3-oxo-1h-2-benzofuran-1-yl]-2-[(1e)-prop-1-en-1-yl]-1h-pyridin-4-one
2-(hydroxymethyl)-6-{10-oxa-2-azatricyclo[4.3.1.0³,⁹]deca-3(9),4-dien-8-yloxy}oxane-3,4,5-triol
2-[(1z,4s,6r)-4-hydroxy-6-{[(2r,3r,4s,5s,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-2-en-1-ylidene]acetonitrile
7-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2,3-dihydropyrrolizin-1-one
4-(2-chloroethyl)-1-[cyclohex-2-en-1-yl(hydroxy)methyl]-3-hydroxy-5-methyl-6-oxa-2-azabicyclo[3.2.0]hept-2-en-7-one
C15H20ClNO4 (313.10807900000003)
7-amino-2,4-dimethyl-2-(2-oxopropyl)naphtho[2,1-b]furan-1,6,9-trione
(2s,3r,4s,5s,6r)-2-[(2-hydroxy-1,3-benzoxazol-5-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
(1r,4s,5s)-4-(2-chloroethyl)-1-[(s)-(1s)-cyclohex-2-en-1-yl(hydroxy)methyl]-3-hydroxy-5-methyl-6-oxa-2-azabicyclo[3.2.0]hept-2-en-7-one
C15H20ClNO4 (313.10807900000003)
4,11-dimethoxy-5-methyl-2h-[1,3]dioxolo[4,5-b]acridin-10-one
3-hydroxy-4-methoxy-10-nitrophenanthrene-1-carboxylic acid
(2r,3s,4s,5r,6r)-2-(hydroxymethyl)-6-[(1s,6r,8s)-10-oxa-2-azatricyclo[4.3.1.0³,⁹]deca-3(9),4-dien-8-yloxy]oxane-3,4,5-triol
(2z)-3-{4-[(3z)-3-(hydroxyimino)-4-oxocyclohexa-1,5-diene-1-carbonyloxy]phenyl}prop-2-enoic acid
6,11-dimethoxy-5-methyl-2h-[1,3]dioxolo[4,5-b]acridin-10-one
(2r,3r,4s,5s)-2-(6-aminopurin-9-yl)-5-[(s)-methanesulfinylmethyl]oxolane-3,4-diol
C11H15N5O4S (313.08447100000006)