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BW 245C , CAS No.75693-75-3, Agonist of DP 1 receptor
Basic Description
Synonyms
5-(6-carboxyhexyl)-1-(3-cyclohexyl-3-hydroxypropyl) hydantoin | GTPL1878 | 7-[1-(3-Cyclohexyl-3-hydroxypropyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-imidazol-5-yl]heptanoic acid | BW 245C | REGID_for_CID_119304 | EN300-85513 | EINECS 278-291-0 | CHEBI:131502 | F
Specifications & Purity
Moligand™
Grade
Moligand™
Action Type
AGONIST
Mechanism of action
Agonist of DP 1 receptor
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Azoles
Subclass
Imidazoles
Intermediate Tree Nodes
Substituted imidazoles
Direct Parent
Imidazolyl carboxylic acids and derivatives
Alternative Parents
Medium-chain fatty acids Amino fatty acids Heterocyclic fatty acids Hydroxy fatty acids Imidazolines Organic carbonic acids and derivatives Secondary alcohols Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Propargyl-type 1,3-dipolar organic compounds Organic oxides Carbonyl compounds Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds
Molecular Framework
Aliphatic heteromonocyclic compounds
Substituents
Imidazolyl carboxylic acid derivative - Medium-chain fatty acid - Amino fatty acid - Heterocyclic fatty acid - Hydroxy fatty acid - Fatty acid - Fatty acyl - 3-imidazoline - Secondary alcohol - Carbonic acid derivative - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Alcohol - Organic oxide - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Aliphatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as imidazolyl carboxylic acids and derivatives. These are organic compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an imidazole ring.
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
7-[3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid
INCHI
InChI=1S/C19H32N2O5/c22-16(14-8-4-3-5-9-14)12-13-21-15(18(25)20-19(21)26)10-6-1-2-7-11-17(23)24/h14-16,22H,1-13H2,(H,23,24)(H,20,25,26)
InChIKey
ZIDQIOZJEJFMOH-UHFFFAOYSA-N
Smiles
OC(=O)CCCCCCC1C(=O)NC(=O)N1CCC(C1CCCCC1)O
Isomeric SMILES
C1CCC(CC1)C(CCN2C(C(=O)NC2=O)CCCCCCC(=O)O)O
PubChem CID
119304
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
368.500 g/mol
XLogP3
2.900
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
11
Exact Mass
368.231 Da
Monoisotopic Mass
368.231 Da
Topological Polar Surface Area
107.000 Ų
Heavy Atom Count
26
Formal Charge
0
Complexity
490.000
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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