Details of the Drug

General Information of Drug (ID: DMR32KN)

Drug Name
TA-6366
Synonyms
Hipertene (TN); Imidapril (INN); Imidapril HCl; Imidapril [BAN:INN]; Imidapril [INN:BAN]; Imidaprilum; Imidaprilum [INN-Latin]; Novaloc; Tanatril; imidapril; lmidaprfil; (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid; (S)-3-(N-((S)-1-Ethoxycarbonyl-3-phenylpropyl)-L-alanyl)-1-methyl-2-oxoimidazoline-4-carboxylic acid; 89371-37-9; BW7H1TJS22; C20H27N3O6; CHEMBL317094; MFCD00923828; NCGC00181342-01; UNII-BW7H1TJS22
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 405.4
Logarithm of the Partition Coefficient (xlogp) -0.7
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C20H27N3O6
IUPAC Name
(4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid
Canonical SMILES
CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C(CN(C2=O)C)C(=O)O
InChI
KLZWOWYOHUKJIG-BPUTZDHNSA-N
InChIKey
1S/C20H27N3O6/c1-4-29-19(27)15(11-10-14-8-6-5-7-9-14)21-13(2)17(24)23-16(18(25)26)12-22(3)20(23)28/h5-9,13,15-16,21H,4,10-12H2,1-3H3,(H,25,26)/t13-,15-,16-/m0/s1
Cross-matching ID
PubChem CID
5464343
ChEBI ID
CHEBI:135654
CAS Number
89371-37-9
DrugBank ID
DB11783
INTEDE ID
DR0859

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Carboxylesterase 1 (CES1)
Main DME 		DEB30C5 EST1_HUMAN Substrate [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Inhibition of human liver carboxylesterase (hCE1) by organophosphate ester flame retardants and plasticizers: implications for pharmacotherapy. Toxicol Sci. 2019 Jul 3. pii: kfz149.