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

General Information of Drug (ID: DR0190)
Drug Name
Benidipine
Synonyms
Benidipene; Benidipine; Benidipine (INN); Benidipine [INN]; Benidipino; Benidipino [Spanish]; Benidipinum; Benidipinum [Latin]; ZINC100014880; ZINC21992076; (+-)-(R*)-3-((R*)-1-Benzyl-3-piperidyl) methyl 1,4-dihydro-2,6-dimethyl-4-(m-nitrophenyl)-3,5-pyridinedicarboxylate; 105979-17-7; 5-O-[(3R)-1-benzylpiperidin-3-yl] 3-O-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate; AC1LCVDP; AKOS015895389; C28H31N3O6; CHEMBL2105555; CHEMBL3303980; CTK8E8626; DTXSID0022648; NCGC00185768-01; SCHEMBL24516
Indication Diabetic nephropathy [ICD11: GB61] Phase 4 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 505.6 Topological Polar Surface Area 114
Heavy Atom Count 37 Rotatable Bond Count 8
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 8
Cross-matching ID
PubChem CID
656668
CAS Number
105979-17-7
Formula
C28H31N3O6
Canonical SMILES
CC1=C(C(C(=C(N1)C)C(=O)OC2CCCN(C2)CC3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC
InChI
1S/C28H31N3O6/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20/h4-7,9-12,15,23,26,29H,8,13-14,16-17H2,1-3H3/t23-,26-/m1/s1
InChIKey
QZVNQOLPLYWLHQ-ZEQKJWHPSA-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
Dehydrobenidipine DM001621 N. A. Unclear 1 [2]
N-desbenzylbenidipine DM001620
13390522
Hydrolysis - Hydrolysis; Reduction 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR003037 Benidipine N-desbenzylbenidipine Hydrolysis - Hydrolysis; Reduction CYP3A4 ... [2]
MR003038 Benidipine Dehydrobenidipine Unclear CYP3A4 ... [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
Cytochrome P450 3A5 (CYP3A5) DME0012 Homo sapiens
CP3A5_HUMAN
1.14.14.1
[2]
References
1 ClinicalTrials.gov (NCT02646397) Benidipine and Hydrochlorothiazide in Fosinopril Treated Chronic Kidney Disease Patients With Hypertension.
2 Characterization of benidipine and its enantiomers' metabolism by human liver cytochrome P450 enzymes. Drug Metab Dispos. 2007 Sep;35(9):1518-24.

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