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BayCysLT₂ , CAS No.B607958, Antagonist of CysLT 1 receptor;Antagonist of CysLT 2 receptor
Basic Description
Synonyms
BDBM50033097 | SCHEMBL4512506 | CAY10633 | CHEBI:183901 | 3-((3-Carboxycyclohexyl)carbamoyl)-4-(3-(4-(4-phenoxybutoxy)phenyl)propoxy)benzoic acid | GTPL6196 | HAMI-3379;BayCysLT2 | 3-{[(3-Carboxycyclohexyl)amino]carbonyl}-4-{3-[4-(4-phenoxybutoxy)phenyl]-
Specifications & Purity
Moligand™
Grade
Moligand™
Action Type
ANTAGONIST
Mechanism of action
Antagonist of CysLT 1 receptor;Antagonist of CysLT 2 receptor
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Subclass
Amino acids, peptides, and analogues
Intermediate Tree Nodes
Amino acids and derivatives
Direct Parent
Gamma amino acids and derivatives
Alternative Parents
Benzoic acids Benzamides Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Gamma amino acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzoic acid - Phenoxy compound - Phenol ether - Benzoyl - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Secondary carboxylic acid amide - Carboxamide group - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.
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)
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
3-[(3-carboxycyclohexyl)carbamoyl]-4-{3-[4-(4-phenoxybutoxy)phenyl]propoxy}benzoic acid
INCHI
InChI=1S/C34H39NO8/c36-32(35-27-10-6-9-25(22-27)33(37)38)30-23-26(34(39)40)15-18-31(30)43-21-7-8-24-13-16-29(17-14-24)42-20-5-4-19-41-28-11-2-1-3-12-28/h1-3,11-18,23,25,27H,4-10,19-22H2,(H,35,36)(H,37,38)(H,39,40)
InChIKey
GKPAULTWHHPIHX-UHFFFAOYSA-N
Smiles
OC(=O)C1CCCC(C1)NC(=O)c1cc(ccc1OCCCc1ccc(cc1)OCCCCOc1ccccc1)C(=O)O
Isomeric SMILES
C1CC(CC(C1)NC(=O)C2=C(C=CC(=C2)C(=O)O)OCCCC3=CC=C(C=C3)OCCCCOC4=CC=CC=C4)C(=O)O
PubChem CID
53394034
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
589.700 g/mol
XLogP3
6.200
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
8
Rotatable Bond Count
16
Exact Mass
589.268 Da
Monoisotopic Mass
589.268 Da
Topological Polar Surface Area
131.000 Ų
Heavy Atom Count
43
Formal Charge
0
Complexity
853.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
2
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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