GW406381   

GtoPdb Ligand ID: 9850

Synonyms: compound 8 [PMID: 15454242] | GW-406381
Compound class: Synthetic organic
Comment: GW406381 is a cyclooxygenase inhibitor that is selective for the COX2 isozyme, that has clinical potential for the treatment of inflammatory pain [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 81.94
Molecular weight 393.11
XLogP 4.33
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCOc1ccc(cc1)c1nn2c(c1c1ccc(cc1)S(=O)(=O)C)cccn2
Isomeric SMILES CCOc1ccc(cc1)c1nn2c(c1c1ccc(cc1)S(=O)(=O)C)cccn2
InChI InChI=1S/C21H19N3O3S/c1-3-27-17-10-6-16(7-11-17)21-20(19-5-4-14-22-24(19)23-21)15-8-12-18(13-9-15)28(2,25)26/h4-14H,3H2,1-2H3
InChI Key NXMZBNYLCVTRGB-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
Ligand families/groups Non-steroidal anti-inflammatory ligands
IUPAC Name
2-(4-ethoxyphenyl)-3-(4-methylsulfonylphenyl)pyrazolo[5,1-f]pyridazine
Synonyms
compound 8 [PMID: 15454242] | GW-406381
Database Links
BindingDB Ligand 50153982
ChEMBL Ligand CHEMBL364804
GtoPdb PubChem SID 363894144
PubChem CID 9832687
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