GW-406381

Search structure
Synonyms:
Status: Phase 3
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 5Y869C2THE

Structure
InChI Key NXMZBNYLCVTRGB-UHFFFAOYSA-N
Smile CCOc1ccc(-c2nn3ncccc3c2-c2ccc(S(C)(=O)=O)cc2)cc1
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H19N3O3S
Molecular Weight 393.47
AlogP 3.87
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 5.0
Polar Surface Area 73.56
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 28.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Cyclooxygenase-2 inhibitor PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 3-3 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Arthritis, Rheumatoid 3 D001172 ClinicalTrials
Osteoarthritis, Knee 3 D020370 ClinicalTrials
Toothache 3 D014098 ClinicalTrials
Pain 1 D010146 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL364804
DrugBank DB12009
EPA CompTox DTXSID60202043
FDA SRS 5Y869C2THE
Guide to Pharmacology 9850
PubChem 9832687
SureChEMBL SCHEMBL309320
ZINC ZINC000000583671
CONTENTS