Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR3182)
Drug Name
CIMICOXIB
Synonyms
Cimicoxib; 265114-23-6; UNII-W7FHJ107MC; UR-8880; W7FHJ107MC; CHEMBL435381; CHEBI:76127; 4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]benzenesulfonamide; 4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)-1H-imidazol-1-yl]benzenesulfonamide; 4-(4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl)benzenesulfonamide; Cimicoxib [INN]; 4-(4-Chloro-5-(3-fluoro-4-methoxyphenyl)-1H-imidazol-1-yl)benzenesulfonamide; AC1Q6UZ8; AC1L4U5V; SCHEMBL3123310; CTK4F8038; DTXSID30181093; KYXDNECMRLFQMZ-UHFFFAOYSA-N; BCP24933; ZINC1494105
Indication Pain [ICD11: MG30-MG3Z] Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 381.8 Topological Polar Surface Area 95.6
Heavy Atom Count 25 Rotatable Bond Count 4
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 6
Cross-matching ID
PubChem CID
213053
ChEBI ID
CHEBI:76127
CAS Number
265114-23-6
TTD Drug ID
D0U8OD
Formula
C16H13ClFN3O3S
Canonical SMILES
COC1=C(C=C(C=C1)C2=C(N=CN2C3=CC=C(C=C3)S(=O)(=O)N)Cl)F
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)
InChIKey
KYXDNECMRLFQMZ-UHFFFAOYSA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
Demethyl-cimicoxib DM019759 N. A. Unclear - Unclear 1 [2]
Demethyl-cimicoxib glucuronide DM019760 N. A. Unclear - Unclear 2 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR012491 Cimicoxib Demethyl-cimicoxib Unclear - Unclear CYP2D6 [2]
MR012492 Demethyl-cimicoxib Demethyl-cimicoxib glucuronide Unclear - Unclear UGT [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2D6 (CYP2D6) DME0009 Homo sapiens
CP2D6_HUMAN
1.14.14.1
[2]
References
1 ClinicalTrials.gov (NCT00510822) Cimicoxib for the Treatment of Major Depression (SECIM). U.S. National Institutes of Health.
2 Comparative pharmacokinetic profile of cimicoxib in dogs and cats after IV administration

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