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

General Information of Drug (ID: DR5590)
Drug Name
Temocapril hydrochloride
Synonyms Acecol (TN)
Indication Cardiovascular disease [ICD11: BA00-BE2Z] Approved [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 513.1 Topological Polar Surface Area 150
Heavy Atom Count 33 Rotatable Bond Count 11
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 8
Cross-matching ID
PubChem CID
443873
ChEBI ID
CHEBI:32190
CAS Number
110221-44-8
TTD Drug ID
D02DSZ
Formula
C23H29ClN2O5S2
Canonical SMILES
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]2CS[C@@H](CN(C2=O)CC(=O)O)C3=CC=CS3.Cl
InChI
InChI=1S/C23H28N2O5S2.ClH/c1-2-30-23(29)17(11-10-16-7-4-3-5-8-16)24-18-15-32-20(19-9-6-12-31-19)13-25(22(18)28)14-21(26)27;/h3-9,12,17-18,20,24H,2,10-11,13-15H2,1H3,(H,26,27);1H/t17-,18-,20-;/m0./s1
InChIKey
XDDQNOKKZKHBIX-ASBZXGSUSA-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
Diacid metabolite DM015287
443151
Hydrolysis - Hydrolysis 1 [3] , [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR008717 Temocapril hydrochloride Diacid metabolite Hydrolysis - Hydrolysis CES1 [3], [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Carboxylesterase 1 (CES1) DME0054 Homo sapiens
EST1_HUMAN
3.1.1.1
[2]
References
1 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
2 Influence of ionization state on the activation of temocapril by hCES1: a molecular-dynamics study
3 Study on pharmacokinetics of a new biliary excreted oral angiotensin converting enzyme inhibitor, temocapril (CS-622) in humans

If you find any error in data or bug in web service, please kindly report it to Dr. Yin and Dr. Li.