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

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

SMILES / InChI / InChIKey
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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)
InChI Key YOPFAMROKXHVCQ-UHFFFAOYSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

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Molecular structure representations generated using Open Babel