Details of the Drug

General Information of Drug (ID: DMNX2QI)

Drug Name
Temocaprilate
Synonyms
(+)-(2S,6R)-6-(((1S)-1-carboxy-3-phenylpropyl)amino)tetrahydro-5-oxo-2-(2-thienyl)-1,4-thiazepine-4(5H)-acetic acid; 2-(4-Carboxymethyl-5-oxo-2-thiophen-2-yl-[1,4]thiazepan-6-ylamino)-4-phenyl-butyric acid; 2D6A12Q12R; AC1L9E45; AJ-48035; AK116088; AKOS016010295; API0000849; AX8152551; BDBM50024710; O437; RNH 5139; RNH-5139; RS 5139; RS-5139; RT-015901; SCHEMBL498916; TL8000320; Temocapril Diacid; Temocaprilat; Temocaprilat [INN:BAN]; ZINC4099102; temocaprilate
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
0		 Molecular Weight 448.552
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 9
Hydrogen Bond Donor Count 3
Hydrogen Bond Acceptor Count 8
Chemical Identifiers
Formula
C21H24N2O5S2
IUPAC Name
(2S)-2-[[(2S,6R)-4-(carboxymethyl)-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoic acid
Canonical SMILES
C1C(SCC(C(=O)N1CC(=O)O)NC(CCC2=CC=CC=C2)C(=O)O)C3=CC=CS3
InChI
InChI=1S/C21H24N2O5S2/c24-19(25)12-23-11-18(17-7-4-10-29-17)30-13-16(20(23)26)22-15(21(27)28)9-8-14-5-2-1-3-6-14/h1-7,10,15-16,18,22H,8-9,11-13H2,(H,24,25)(H,27,28)/t15-,16-,18-/m0/s1
InChIKey
KZVWEOXAPZXAFB-BQFCYCMXSA-N
Cross-matching ID
PubChem CID
443151
ChEBI ID
CHEBI:9436
CAS Number
110221-53-9
VARIDT ID
DR01319

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 [1]
Multidrug resistance-associated protein 2 (ABCC2) DTFI42L MRP2_HUMAN Substrate [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Liver carboxylesterase 1 (CES1) OT9L0LR8 EST1_HUMAN Biotransformations [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Transporter-mediated Drug Interactions. Drug Metab Pharmacokinet. 2002;17(4):253-74.
2 Mammalian drug efflux transporters of the ATP binding cassette (ABC) family in multidrug resistance: A review of the past decade. Cancer Lett. 2016 Jan 1;370(1):153-64.
3 Identification of esterases expressed in Caco-2 cells and effects of their hydrolyzing activity in predicting human intestinal absorption. Drug Metab Dispos. 2005 Aug;33(8):1185-90. doi: 10.1124/dmd.105.004226. Epub 2005 May 20.