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

General Information of Drug (ID: DR0473)
Drug Name
GTPL-463
Synonyms
Dexniguldipine; Dexniguldipine [INN]; SCHEMBL724137; SVJMLYUFVDMUHP-MGBGTMOVSA-N; ZINC100057432; (R)-(-)-Niguldipine hydrochloride; (R)-(-)-niguldipine; (R)-niguldipine; 120054-86-6; AC1OCF0N; B6608; BDBM50034682; BRD-K44309363-003-01-3; CHEBI:103932; CHEMBL2051956; CHEMBL436150; DTXSID70152666; GTPL463; N9DG6ZTC43; PDSP1_000454; PDSP2_000452; UNII-6Q39TPF0GL component SVJMLYUFVDMUHP-MGBGTMOVSA-N; UNII-N9DG6ZTC43
Indication Lung cancer [ICD11: 2C25] Discontinued [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
6918097
PubChem SID
14789507 ; 14911981 ; 23950802 ; 43529492 ; 47434813 ; 48179674 ; 80372165 ; 103942847 ; 114787431 ; 134341343 ; 135183324 ; 135650907 ; 139282995 ; 160690555 ; 198939748 ; 225066780 ; 227012617
ChEBI ID
CHEBI:103932
CAS Number
120054-86-6
TTD Drug ID
D0B1MJ
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-/m1/s1
InChIKey
SVJMLYUFVDMUHP-MGBGTMOVSA-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
4-carboxypyrazole DM002053
3015937
Unclear 1 [4]
4-hydroxymethylpyrazole DM002054
3015210
Unclear 1 [5]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR005974 GTPL-463 4-carboxypyrazole Unclear CYP2E1 [4]
MR005975 GTPL-463 4-hydroxymethylpyrazole Unclear Unclear [5]
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]
Steroid 17-alpha-monooxygenase (CYP17A1) DME0024 Homo sapiens
CP17A_HUMAN
1.14.99.9
[3]
References
1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800002528)
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 In vitro metabolism of dexamethasone (DEX) in human liver and kidney: the involvement of CYP3A4 and CYP17 (17,20 LYASE) and molecular modelling studies. Biochem Pharmacol. 1997 Sep 1;54(5):605-11.
4 Treatment of patients with ethylene glycol or methanol poisoning: focus on fomepizole. Open Access Emerg Med. 2010 Aug 24;2:67-75.
5 DrugBank(Pharmacology-Metabolism):GTPL-463 Fomepizole

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