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CP105696 , CAS No.158081-99-3, Antagonist of BLT 1 receptor
Basic Description
Synonyms
CP105,696 | CP-105,696 | Z7354TW4BM | Tox21_300468 | NCGC00254407-01 | Cyclopentanecarboxylic acid, 1-(3-((1,1'-biphenyl)-4-ylmethyl)-3,4-dihydro-4-hydroxy-2H-1-benzopyran-7-yl)-, (3S-trans)- | UNII-Z7354TW4BM | GTPL3368 | SCHEMBL1898224 | CP-105,696, >=9
Specifications & Purity
Moligand™
Grade
Moligand™
Action Type
ANTAGONIST
Mechanism of action
Antagonist of BLT 1 receptor
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Homoisoflavonoids
Subclass
Homoisoflavans
Intermediate Tree Nodes
Not available
Direct Parent
Homoisoflavans
Alternative Parents
Biphenyls and derivatives 1-benzopyrans Alkyl aryl ethers Secondary alcohols Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Homoisoflavan - Biphenyl - Chromane - Benzopyran - 1-benzopyran - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Secondary alcohol - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Alcohol - Organic oxide - Organooxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as homoisoflavans. These are homoisoflavonoids with a structure based on the chromane system. Chromone is a bicyclic compound consisting of a 3,4-dihydro-1-benzopyran.
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
1-[(3S,4R)-4-hydroxy-3-[(4-phenylphenyl)methyl]-3,4-dihydro-2H-chromen-7-yl]cyclopentane-1-carboxylic acid
INCHI
InChI=1S/C28H28O4/c29-26-22(16-19-8-10-21(11-9-19)20-6-2-1-3-7-20)18-32-25-17-23(12-13-24(25)26)28(27(30)31)14-4-5-15-28/h1-3,6-13,17,22,26,29H,4-5,14-16,18H2,(H,30,31)/t22-,26+/m0/s1
InChIKey
KMNLXCBYBKHKSK-BKMJKUGQSA-N
Smiles
C1CCC(C1)(C2=CC3=C(C=C2)C(C(CO3)CC4=CC=C(C=C4)C5=CC=CC=C5)O)C(=O)O
Isomeric SMILES
C1CCC(C1)(C2=CC3=C(C=C2)[C@@H]([C@H](CO3)CC4=CC=C(C=C4)C5=CC=CC=C5)O)C(=O)O
PubChem CID
9867257
Molecular Weight
428.52
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
428.500 g/mol
XLogP3
5.500
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
5
Exact Mass
428.199 Da
Monoisotopic Mass
428.199 Da
Topological Polar Surface Area
66.800 Ų
Heavy Atom Count
32
Formal Charge
0
Complexity
627.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
2
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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