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

General Information of Drug (ID: DR1736)
Drug Name
Zomepirac
Synonyms
Zomepirac sodium (USAN); Zomepirac sodium [USAN:USP]; Zomepirac sodium dihydrate; McN-2783-21-98; Y0185WZ209; ZJXLSCXDGPDZOL-UHFFFAOYSA-M; ZOMEPIRAC SODIUM; 1H-Pyrrole-2-acetic acid, 5-(4-chlorobenzoyl)-1,4-dimethyl-, sodium salt, dihydrate; 64092-49-5; CHEMBL3989403; D06382; DTXSID60214282; Sodium 5-(p-chlorobenzoyl)-1,4-dimethylpyrrole-2-acetate dihydrate; UNII-Y0185WZ209
Indication Anaesthesia [ICD11: 8E22] Phase 4 [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 349.74 Topological Polar Surface Area 64.099
Heavy Atom Count 23 Rotatable Bond Count 4
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 5
Cross-matching ID
PubChem CID
23663418
CAS Number
33369-31-2
TTD Drug ID
D0SU1G
Formula
C15H17ClNNaO5
Canonical SMILES
CC1=C(N(C(=C1)CC(=O)[O-])C)C(=O)C2=CC=C(C=C2)Cl.O.O.[Na+]
InChI
1S/C15H14ClNO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,18,19)
InChIKey
ZJXLSCXDGPDZOL-UHFFFAOYSA-M
The Predicted Metabolic Roadmap of This Drug
The Full List of Predicted Drug Metabolites (PDM) of This Drug
PDM Name PDM ID PubChem ID Reaction PDM Level Biosystem
Zomepirac M1 PDM007400 N. A. Reduction - Reduction of carbonyl 1 Human
Zomepirac M2 PDM007401 N. A. Oxidation - alpha-Oxidation of carboxylic acid 1 Gut microbial environment
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
References
1 National Center for Advancing Translational Science-Inxight: drug (Y0185WZ209)
2 Evidence for the bioactivation of zomepirac and tolmetin by an oxidative pathway: identification of glutathione adducts in vitro in human liver microsomes and in vivo in rats. Drug Metab Dispos. 2006 Jan;34(1):145-51.

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