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BMS-962212 , CAS No.B608143
Basic Description
Synonyms
compound 55 [PMID: 29077405] | UNII-VWJ4VVZ3OU | (S,E)-4-(2-(3-(3-Chloro-2-fluoro-6-(1H-tetrazol-1- yl)phenyl)acryloyl)-5-(4-methyl-2-oxopiperazin-1-yl)- 1,2,3,4-tetrahydroisoquinoline-1-carboxamido)benzoic acid | GTPL9884 | (S,E)-4-(2-(3-(3-chloro-2-fluo
Specifications & Purity
Moligand™
Grade
Moligand™
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzoic acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Acylaminobenzoic acid and derivatives
Alternative Parents
Cinnamic acids and derivatives N-arylpiperazines Phenyltetrazoles and derivatives Tetrahydroisoquinolines Alpha amino acids and derivatives Benzoic acids Anilides Benzoyl derivatives N-arylamides Styrenes Fluorobenzenes Chlorobenzenes N-methylpiperazines Aryl chlorides Aryl fluorides Heteroaromatic compounds Tertiary carboxylic acid amides Trialkylamines Lactams Secondary carboxylic acid amides Amino acids Azacyclic compounds Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organofluorides
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Acylaminobenzoic acid or derivatives - Cinnamic acid or derivatives - N-arylpiperazine - Phenyltetrazole - Alpha-amino acid or derivatives - Tetrahydroisoquinoline - Benzoic acid - Anilide - Benzoyl - N-arylamide - Styrene - Fluorobenzene - Halobenzene - Chlorobenzene - N-alkylpiperazine - N-methylpiperazine - 1,4-diazinane - Aryl chloride - Aryl fluoride - Aryl halide - Piperazine - Azole - Heteroaromatic compound - Tertiary carboxylic acid amide - Tetrazole - Amino acid - Lactam - Carboxamide group - Amino acid or derivatives - Secondary carboxylic acid amide - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Organofluoride - Carbonyl group - Organonitrogen compound - Organooxygen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-methyl-2-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
INCHI
InChI=1S/C32H28ClFN8O5/c1-39-15-16-40(28(44)17-39)25-4-2-3-22-21(25)13-14-41(30(22)31(45)36-20-7-5-19(6-8-20)32(46)47)27(43)12-9-23-26(42-18-35-37-38-42)11-10-24(33)29(23)34/h2-12,18,30H,13-17H2,1H3,(H,36,45)(H,46,47)/b12-9+/t30-/m0/s1
InChIKey
WYFCZWSWFGJODV-MIANJLSGSA-N
Smiles
CN1CCN(C(=O)C1)c1cccc2c1CCN([C@@H]2C(=O)Nc1ccc(cc1)C(=O)O)C(=O)/C=C/c1c(F)c(Cl)ccc1n1cnnn1
Isomeric SMILES
CN1CCN(C(=O)C1)C2=CC=CC3=C2CCN([C@@H]3C(=O)NC4=CC=C(C=C4)C(=O)O)C(=O)/C=C/C5=C(C=CC(=C5F)Cl)N6C=NN=N6
PubChem CID
71548883
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
659.100 g/mol
XLogP3
0.900
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
10
Rotatable Bond Count
7
Exact Mass
658.186 Da
Monoisotopic Mass
658.186 Da
Topological Polar Surface Area
154.000 Ų
Heavy Atom Count
47
Formal Charge
0
Complexity
1210.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
1
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
1
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
1
Covalently-Bonded Unit Count
1
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