CIMICOXIB

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Synonyms
Status
Molecule Category Free-form
UNII W7FHJ107MC
EPA CompTox DTXSID30181093

Structure

InChI Key KYXDNECMRLFQMZ-UHFFFAOYSA-N
Smiles COc1ccc(-c2c(Cl)ncn2-c2ccc(S(N)(=O)=O)cc2)cc1F
InChI
InChI=1S/C16H13ClFN3O3S/c1-24-14-7-2-10(8-13(14)18)15-16(17)20-9-21(15)11-3-5-12(6-4-11)25(19,22)23/h2-9H,1H3,(H2,19,22,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H13ClFN3O3S
Molecular Weight 381.82
AlogP 2.99
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 87.21
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 25.0

Pharmacology

Mechanism of Action Action Reference
Cyclooxygenase-2 inhibitor INHIBITOR EMA ClinicalTrials
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 5-100 - - 34.8-100
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 5-100 - - -
Rattus norvegicus
- - - - 31-98.2

Target Conservation

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

Cross References

Resources Reference
ChEBI 76127
ChEMBL CHEMBL435381
DrugBank DB05095
FDA SRS W7FHJ107MC
PubChem 213053
SureChEMBL SCHEMBL3123310
ZINC ZINC000001494105
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