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
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
CHEBI:135771
CAS Number
111902-57-9
DrugBank ID
DB08836
VARIDT ID
DR01528

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.