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L-888,291 , CAS No.1030017-51-6, Agonist of DP 1 receptor;Agonist of DP 2 receptor
Basic Description
Synonyms
2-(9-((4-Chlorophenyl)thio)-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl)acetic acid | HY-111271A | 2-(9-((4-Chlorophenyl)thio)-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl)aceticacid | AKOS016011403 | DTXSID50659163 | F82245 | 9-[(4-Chlorophenyl)
Specifications & Purity
Moligand™
Grade
Moligand™
Action Type
AGONIST
Mechanism of action
Agonist of DP 1 receptor;Agonist of DP 2 receptor
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organosulfur compounds
Class
Thioethers
Subclass
Aryl thioethers
Intermediate Tree Nodes
Not available
Direct Parent
Diarylthioethers
Alternative Parents
Indoles Thiophenol ethers Pyrrolizines Chlorobenzenes Aryl chlorides Substituted pyrroles Aryl fluorides Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organofluorides Organonitrogen compounds Organochlorides Hydrocarbon derivatives Organic oxides Carbonyl compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Diarylthioether - Indole - Indole or derivatives - Pyrrolizine - Thiophenol ether - Chlorobenzene - Halobenzene - Benzenoid - Aryl fluoride - Aryl halide - Substituted pyrrole - Monocyclic benzene moiety - Aryl chloride - Heteroaromatic compound - Pyrrole - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.
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
2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
INCHI
InChI=1S/C19H15ClFNO2S/c20-12-1-4-14(5-2-12)25-19-15-6-3-13(21)10-16(15)22-8-7-11(18(19)22)9-17(23)24/h1-6,10-11H,7-9H2,(H,23,24)
InChIKey
GSBAVONRPNJJOH-UHFFFAOYSA-N
Smiles
C1CN2C3=C(C=CC(=C3)F)C(=C2C1CC(=O)O)SC4=CC=C(C=C4)Cl
Isomeric SMILES
C1CN2C3=C(C=CC(=C3)F)C(=C2C1CC(=O)O)SC4=CC=C(C=C4)Cl
PubChem CID
44450494
Molecular Weight
375.85
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
375.800 g/mol
XLogP3
4.400
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
4
Exact Mass
375.05 Da
Monoisotopic Mass
375.05 Da
Topological Polar Surface Area
67.500 Ų
Heavy Atom Count
25
Formal Charge
0
Complexity
502.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
1
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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