ETORICOXIB

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Synonyms
Status
Molecule Category Free-form
ATC M01AH05
UNII WRX4NFY03R
EPA CompTox DTXSID3046457

Structure

InChI Key MNJVRJDLRVPLFE-UHFFFAOYSA-N
Smiles Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H15ClN2O2S
Molecular Weight 358.85
AlogP 4.18
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 59.92
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 24.0

Pharmacology

Mechanism of Action Action Reference
Cyclooxygenase-2 inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase p38 subfamily
- 530 - - -
Enzyme Oxidoreductase
- 81-810 - 69 23.4-62.6
Enzyme
- 81-810 - 69 23.4-62.6
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
- - - - 23.4
Homo sapiens
- 81-810 - 69 52-78
Mus musculus
- - - - 79.8-87.3
Ovis aries
- 230 - - -
Rattus norvegicus
- - - - 35-86.8

Target Conservation

Protein: Cyclooxygenase-2
Description: Prostaglandin G/H synthase 2
Organism : Homo sapiens
P35354 ENSG00000073756

Cross References

Resources Reference
ChEBI 6339
ChEMBL CHEMBL416146
DrugBank DB01628
DrugCentral 1113
FDA SRS WRX4NFY03R
Human Metabolome Database HMDB0015565
Guide to Pharmacology 2896
KEGG C11718
PDB 5CH
PharmGKB PA164776853
SureChEMBL SCHEMBL4680
ZINC ZINC000000579472
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