QAV680   Click here for help

GtoPdb Ligand ID: 8996

Synonyms: NVP-QAV680
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: QAV680 is an investigational antagonist of the prostanoid DP2 receptor (CRTh2) with anti-inflammatory action.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 97.64
Molecular weight 358.1
XLogP 2.8
No. Lipinski's rules broken 0
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Canonical SMILES OC(=O)Cc1c(C)n(c2c1cccn2)Cc1ccc(cc1)S(=O)(=O)C
Isomeric SMILES OC(=O)Cc1c(C)n(c2c1cccn2)Cc1ccc(cc1)S(=O)(=O)C
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)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[2-methyl-1-[(4-methylsulfonylphenyl)methyl]pyrrolo[5,4-b]pyridin-3-yl]acetic acid
Synonyms Click here for help
Database Links Click here for help
Specialist databases
GPCRdb Ligand QAV680
Other databases
BindingDB Ligand 50442299
ChEMBL Ligand CHEMBL2442750
GtoPdb PubChem SID 310264774
PubChem CID 11508736
Search Google for chemical match using the InChIKey YOPFAMROKXHVCQ-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey YOPFAMROKXHVCQ-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey YOPFAMROKXHVCQ-UHFFFAOYSA-N