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QAV680 , G protein-coupled receptor 44 antagonist, CAS No.Q613037, G protein-coupled receptor 44 antagonist
Basic Description
Synonyms
2-(2-methyl-1-(4-(methylsulfonyl)benzyl)-1H-pyrrolo[2,3-b]pyridin-3-yl)acetic acid | 1263765-71-4 | 2-[2-methyl-1-[(4-methylsulfonylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid | GTPL8996 | QAV690 free acid | QAV-690 free acid | Q27088492 | QAV680
Specifications & Purity
Moligand™
Grade
Moligand™
Action Type
ANTAGONIST
Mechanism of action
G protein-coupled receptor 44 antagonist
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Pyrrolopyridines
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Pyrrolopyridines
Alternative Parents
Benzenesulfonyl compounds Substituted pyrroles Pyridines and derivatives Sulfones Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Benzenesulfonyl group - Pyrrolopyridine - Monocyclic benzene moiety - Pyridine - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Sulfonyl - Sulfone - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as pyrrolopyridines. These are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
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
2-[2-methyl-1-[(4-methylsulfonylphenyl)methyl]pyrrolo[5,4-b]pyridin-3-yl]acetic acid
INCHI
InChI=1S/C18H18N2O4S/c1-12-16(10-17(21)22)15-4-3-9-19-18(15)20(12)11-13-5-7-14(8-6-13)25(2,23)24/h3-9H,10-11H2,1-2H3,(H,21,22)
InChIKey
YOPFAMROKXHVCQ-UHFFFAOYSA-N
Smiles
OC(=O)Cc1c(C)n(c2c1cccn2)Cc1ccc(cc1)S(=O)(=O)C
Isomeric SMILES
CC1=C(C2=C(N1CC3=CC=C(C=C3)S(=O)(=O)C)N=CC=C2)CC(=O)O
PubChem CID
11508736
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
358.400 g/mol
XLogP3
2.000
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
5
Exact Mass
358.099 Da
Monoisotopic Mass
358.099 Da
Topological Polar Surface Area
97.600 Ų
Heavy Atom Count
25
Formal Charge
0
Complexity
580.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
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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