IMRECOXIB

Search structure
Synonyms:
Status: Approved (2011)
Entry Type: Small molecule
Molecule Category: Small molecule
UNII: SGW6W5758V

Structure
InChI Key AXMZZGKKZDJGAZ-UHFFFAOYSA-N
Smile CCCN1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(C)cc2)C1=O
InChI
InChI=1S/C21H23NO3S/c1-4-13-22-14-19(16-9-11-18(12-10-16)26(3,24)25)20(21(22)23)17-7-5-15(2)6-8-17/h5-12H,4,13-14H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H23NO3S
Molecular Weight 369.49
AlogP 3.56
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 5.0
Polar Surface Area 54.45
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 26.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 115-115 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Osteoarthritis 1 D010003 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 395683-14-4
ChEMBL CHEMBL504535
DrugBank DB12354
DrugCentral 5250
FDA SRS SGW6W5758V
PubChem 11682175
SureChEMBL SCHEMBL3034253
ZINC ZINC000003938664
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