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

General Information of Drug (ID: DR1154)
Drug Name
Niguldipine
Synonyms
Niguldipine [INN]; S(+)-niguldipine; SCHEMBL245992; Tocris-1123; Tocris-1124; Z81N45O25Z; ZINC100001967; niguldipine[inn]; (S)-Niguldipine; 113165-32-5; AC1L1TKT; AC1Q1ZUF; BDBM50034683; BDBM50453799; BRD-K59333713-003-01-2; CHEBI:103931; CHEMBL405355; CHEMBL41929; DB09239; DTXSID60274008; GTPL487; MFCD00873564; NCGC00025014-01; NCGC00025015-01; S(+)-1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid 3-(4,4-diphenyl-1-piperidinyl)-propyl methyl ester hydrochloride; UNII-Z81N45O25Z
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 609.7 Topological Polar Surface Area 114
Heavy Atom Count 45 Rotatable Bond Count 11
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 8
Cross-matching ID
PubChem CID
60602
PubChem SID
8186958 ; 11113931 ; 11113932 ; 14911982 ; 43117981 ; 80372166 ; 85789015 ; 103567485 ; 103942848 ; 104321194 ; 117381126 ; 134341334 ; 135018553 ; 135650717 ; 139282946 ; 179149614 ; 184547327 ; 198971262 ; 225146125 ; 225146175 ; 226595902
ChEBI ID
CHEBI:103931
CAS Number
113165-32-5
TTD Drug ID
D05IML
Formula
C36H39N3O6
Canonical SMILES
CC1=C(C(C(=C(N1)C)C(=O)OCCCN2CCC(CC2)(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC
InChI
1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,37H,11,18-23H2,1-3H3/t33-/m0/s1
InChIKey
SVJMLYUFVDMUHP-XIFFEERXSA-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
Niguldipine Metabolite B1 DM003977 N. A. Unclear 1 [3]
Niguldipine Metabolite M1 DM003978 N. A. Unclear 1 [4]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR004351 Niguldipine Niguldipine Metabolite B1 Unclear Unclear [3]
MR004352 Niguldipine Niguldipine Metabolite M1 Unclear Unclear [4]
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]
References
1 Influence of isradipine, niguldipine and dantrolene on the anticonvulsive action of conventional antiepileptics in mice. Eur J Pharmacol. 1997 Mar 26;323(1):45-51.
2 Integrated analysis on the physicochemical properties of dihydropyridine calcium channel blockers in grapefruit juice interactions. Curr Pharm Biotechnol. 2012 Jul;13(9):1705-17.
3 Phase I and pharmacokinetic study of the P-glycoprotein modulator dexniguldipine-HCL
4 Pharmacokinetics of the multidrug-resistance-converting drug dexniguldipine and its pyridine metabolite M-1 in the plasma, tumor, and renal tissue of tumor-bearing Wag/Rij rats

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