etoricoxib   Click here for help

GtoPdb Ligand ID: 2896

Synonyms: Arcoxia® | MK 0663 | MK-0663 | MK0663
Approved drug PDB Ligand Immunopharmacology Ligand
etoricoxib is an approved drug
Compound class: Synthetic organic
Comment: Etoricoxib is a selective COX-2 inhibitor, non-steroidal anti-inflammatory (NSAID) drug.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 68.3
Molecular weight 358.05
XLogP 3.94
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Clc1cnc(c(c1)c1ccc(cc1)S(=O)(=O)C)c1ccc(nc1)C
Isomeric SMILES Clc1cnc(c(c1)c1ccc(cc1)S(=O)(=O)C)c1ccc(nc1)C
InChI InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3
InChI Key MNJVRJDLRVPLFE-UHFFFAOYSA-N
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InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel