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Small Molecules & Compound Libraries
Ligand families
Activin and Inhibin
(2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycar, Folate receptor alpha binding agent
(2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycar, Folate receptor alpha binding agent
Molecular Weight: 1917
PubChem CID:
71301286
Basic Description
Synonyms
CHEMBL3039521 | KUZYSQSABONDME-QRLOMCMNSA-N
Action Type
BINDING AGENT
Mechanism of action
Folate receptor alpha binding agent
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Alkaloids and derivatives
Class
Vinca alkaloids
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Vinca alkaloids
Alternative Parents
Oligopeptides Hexacarboxylic acids and derivatives Arginine and derivatives Glutamine and derivatives Aspartic acid and derivatives Carbazoles Hippuric acids N-acyl-L-alpha-amino acids Quinoline carboxamides Pterins and derivatives Alpha amino acid amides Cysteine and derivatives Aminobenzamides 3-alkylindoles Benzoyl derivatives Anisoles Aniline and substituted anilines Phenylalkylamines Dialkylarylamines Aminopyrimidines and derivatives Secondary alkylarylamines Alkyl aryl ethers Pyrimidones Pyrazines Piperidines N-alkylpyrrolidines N-acyl amines Hydrazinecarboxylic acid esters Heteroaromatic compounds Tertiary alcohols Pyrroles Methyl esters Guanidines 1,2-aminoalcohols Dialkyldisulfides Organic carbonic acids and derivatives Cyclic alcohols and derivatives Carboxylic acid hydrazides Trialkylamines Secondary carboxylic acid amides Secondary alcohols Amino acids Lactams Sulfenyl compounds Carboxylic acids Carboximidamides Azacyclic compounds Primary amines Hydrocarbon derivatives Organopnictogen compounds Organic oxides Carbonyl compounds Imines
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Vinca alkaloid skeleton - Alpha-oligopeptide - Hexacarboxylic acid or derivatives - Alpha peptide - Arginine or derivatives - Glutamine or derivatives - Aspartic acid or derivatives - Hippuric acid - Hippuric acid or derivatives - N-acyl-alpha amino acid or derivatives - Carbazole - N-acyl-alpha-amino acid - N-acyl-l-alpha-amino acid - Quinoline-6-carboxamide - Pterin - Alpha-amino acid amide - Cysteine or derivatives - N-substituted-alpha-amino acid - 3-alkylindole - Aminobenzoic acid or derivatives - Aminobenzamide - Pteridine - Alpha-amino acid or derivatives - Indole or derivatives - Benzoic acid or derivatives - Benzamide - Indole - Benzoyl - Aniline or substituted anilines - Tertiary aliphatic/aromatic amine - Phenylalkylamine - Anisole - Dialkylarylamine - Alkyl aryl ether - Aminopyrimidine - Aralkylamine - Secondary aliphatic/aromatic amine - Pyrimidone - Hydrazinecarboxylic acid ester - N-acyl-amine - Fatty acyl - Benzenoid - N-alkylpyrrolidine - Piperidine - Fatty amide - Pyrimidine - Pyrazine - Monocyclic benzene moiety - Cyclic alcohol - Heteroaromatic compound - Methyl ester - Tertiary alcohol - Pyrrole - Pyrrolidine - 1,2-aminoalcohol - Amino acid or derivatives - Amino acid - Dialkyldisulfide - Tertiary aliphatic amine - Tertiary amine - Carboxamide group - Carboxylic acid ester - Carboxylic acid hydrazide - Secondary carboxylic acid amide - Guanidine - Secondary alcohol - Lactam - Organic disulfide - Carbonic acid derivative - Sulfenyl compound - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Secondary amine - Ether - Carboximidamide - Carboxylic acid - Alcohol - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Primary amine - Organosulfur compound - Imine - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as vinca alkaloids. These are alkaloids with a dimeric chemical structure composed of an indole nucleus (catharanthine), and a dihydroindole nucleus (vindoline), joined together.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
(2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycar
INCHI
InChI=1S/C86H109N21O26S2/c1-6-82(129)35-42-36-85(78(127)132-5,64-47(21-26-106(39-42)41-82)46-12-8-9-13-50(46)95-64)49-30-48-57(34-58(49)131-4)105(3)75-84(48)23-27-107-25-11-22-83(7-2,74(84)107)76(125)86(75,130)77(126)103-104-81(128)133-28-29-134-135-40-56
InChIKey
KUZYSQSABONDME-QRLOMCMNSA-N
Smiles
CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)NNC(=O)OCCSSCC(C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(=O)O)NC(=O)CCC(C(=O)O)NC(=O)C1=CC=C(C=C1)NCC1=CN=C2C(=N1)C(=O)N=C(N2)N)O)O)CC)OC)
Isomeric SMILES
CC[C@@]1(C[C@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)NNC(=O)OCCSSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CC[C@@H](C(=O)O)NC(=O)C1=CC=C(C=C1)NCC1=CN=C2C(=N1)C(=O)N=C(N2)N)O)O)CC)OC)C(=O)OC)O
Molecular Weight
1917
Reaxy-Rn
26781396
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=26781396&ln=
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