Details of the Drug

General Information of Drug (ID: DM1A79H)

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
Affected Organisms
Humans and other mammals
ATC Code
C09AA14: Temocapril
C09AA: ACE inhibitors, plain
C09A: ACE INHIBITORS, PLAIN
C09: AGENTS ACTING ON THE RENIN-ANGIOTENSIN SYSTEM
C: CARDIOVASCULAR SYSTEM
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
1		 Molecular Weight 476.6
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 11
Hydrogen Bond Donor Count 2
Hydrogen Bond Acceptor Count 8
ADMET Property
Half-life
The concentration or amount of drug in body reduced by one-half in 13.1 hours [1]
Chemical Identifiers
Formula
C23H28N2O5S2
IUPAC Name
2-[(2S,6R)-6-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid
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
Cross-matching ID
PubChem CID
443874
ChEBI ID
CHEMBL135771
CAS Number
111902-57-9
UNII
18IZ008EU6
DrugBank ID
DB08836
VARIDT ID
DR01528
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
Peptide transporter 1 (SLC15A1) DT9G7XN S15A1_HUMAN Substrate [2]
Organic anion transporting polypeptide 1B1 (SLCO1B1) DT3D8F0 SO1B1_HUMAN Substrate [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
2 The role of transporters in drug interactions. Eur J Pharm Sci. 2006 Apr;27(5):501-17.
3 Organic anion transporting polypeptide 1B1: a genetically polymorphic transporter of major importance for hepatic drug uptake. Pharmacol Rev. 2011 Mar;63(1):157-81.