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

General Information of Drug (ID: DR5589)
Drug Name
Temocapril
Synonyms
Temocapril; Temocaprilum; 2-((2S,6R)-6-(((S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl)amino)-5-oxo-2-(thiophen-2-yl)-1,4-thiazepan-4-yl)acetic acid; UNII-18IZ008EU6; 18IZ008EU6; Temocapril [INN:BAN]; Temocaprilum [INN-Latin]; C23H28N2O5S2; 2-((2S,6R)-6-((S)-1-ETHOXY-1-OXO-4-PHENYLBUTAN-2-YLAMINO)-5-OXO-2-(THIOPHEN-2-YL)-1,4-THIAZEPAN-4-YL)ACETIC ACID; (2S-(2alpha,6beta(R*)))-6-((1-(Ethoxycarbonyl)-3-phenylpropyl)amino)tetrahydro-5-oxo-2-(2-thienyl)-1,4-thiazepine-4(5H)-acetic acid; Temocapril (INN); AC1L9FDI
Indication Essential hypertension [ICD11: BA00] Approved [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 476.6 Topological Polar Surface Area 150
Heavy Atom Count 32 Rotatable Bond Count 11
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 8
Cross-matching ID
PubChem CID
443874
ChEBI ID
CHEBI:135771
CAS Number
111902-57-9
Formula
C23H28N2O5S2
Canonical SMILES
CCOC(=O)C(CCC1=CC=CC=C1)NC2CSC(CN(C2=O)CC(=O)O)C3=CC=CS3
InChI
InChI=1S/C23H28N2O5S2/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)/t17-,18-,20-/m0/s1
InChIKey
FIQOFIRCTOWDOW-BJLQDIEVSA-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
MR008718 Temocapril 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 The Drugs.com International Drug Name Database: temocapril
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

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