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

General Information of Drug (ID: DR4838)
Drug Name
N-DESMETHYLCLOZAPINE
Synonyms .
Indication Schizoaffective disorder [ICD11: 6A21] Phase 2 [1]
Schizophrenia [ICD11: ICD11: 6A20] Phase 2 [2]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 312.8 Topological Polar Surface Area 39.7
Heavy Atom Count 22 Rotatable Bond Count 1
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 3
Cross-matching ID
PubChem CID
135409468
ChEBI ID
CHEBI:64050
CAS Number
6104-71-8
TTD Drug ID
D0K4HW
Formula
C17H17ClN4
Canonical SMILES
C1CN(CCN1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42
InChI
InChI=1S/C17H17ClN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19-20H,7-10H2
InChIKey
JNNOSTQEZICQQP-UHFFFAOYSA-N
The Predicted Metabolic Roadmap of This Drug
The Full List of Predicted Drug Metabolites (PDM) of This Drug
PDM Name PDM ID PubChem ID Reaction PDM Level Biosystem
N-DESMETHYLCLOZAPINE M1 PDM011467 N. A. Oxidation - p-Hydroxylation of phenol 1 Human
N-DESMETHYLCLOZAPINE M10 PDM011476 N. A. Oxidation - Hydroxylation of aromatic carbon ortho to halide group 1 Human
N-DESMETHYLCLOZAPINE M11 PDM011477 N. A. Oxidation - Hydroxylation of aromatic carbon meta to halide group 1 Human
N-DESMETHYLCLOZAPINE M2 PDM011468 N. A. Oxidation - p-Hydroxylation of phenol 1 Human
N-DESMETHYLCLOZAPINE M3 PDM011469 N. A. Oxidation - Aromatic hydroxylation of fused benzene ring 1 Human
N-DESMETHYLCLOZAPINE M4 PDM011470 N. A. Oxidation - Aromatic hydroxylation of fused benzene ring 1 Human
N-DESMETHYLCLOZAPINE M5 PDM011471
130243534
Oxidation - Aromatic hydroxylation of fused benzene ring 1 Human
N-DESMETHYLCLOZAPINE M6 PDM011472 N. A. Oxidation - Hydroxylation of heteroalicyclic secondary carbon 1 Human
N-DESMETHYLCLOZAPINE M7 PDM011473 N. A. Oxidation - Hydroxylation of heteroalicyclic secondary carbon 1 Human
N-DESMETHYLCLOZAPINE M8 PDM011474 N. A. Oxidation - Aromatic hydroxylation of fused benzene ring 1 Human
N-DESMETHYLCLOZAPINE M9 PDM011475 N. A. Oxidation - Aromatic hydroxylation of fused benzene ring 1 Human
N-DESMETHYLCLOZAPINE M12 PDM011478 N. A. Conjugation - Aromatic OH-glucuronidation 2 Human
N-DESMETHYLCLOZAPINE M13 PDM011479 N. A. Conjugation - Aromatic OH-glucuronidation 2 Human
N-DESMETHYLCLOZAPINE M14 PDM011480 N. A. Conjugation - Aromatic OH-glucuronidation 2 Human
N-DESMETHYLCLOZAPINE M15 PDM011481 N. A. Conjugation - Aromatic OH-glucuronidation 2 Human
N-DESMETHYLCLOZAPINE M16 PDM011482 N. A. Conjugation - Aromatic OH-glucuronidation 2 Human
N-DESMETHYLCLOZAPINE M17 PDM011483 N. A. Conjugation - Aromatic OH-glucuronidation 2 Human
N-DESMETHYLCLOZAPINE M18 PDM011484 N. A. Conjugation - Aromatic OH-glucuronidation 2 Human
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 1A2 (CYP1A2) DME0003 Homo sapiens
CP1A2_HUMAN
1.14.14.1
[3]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[4]
NADPH-cytochrome P450 reductase (CPR) DME0076 Homo sapiens
NCPR_HUMAN
1.6.2.4
[3]
UDP-glucuronyltransferase (UGT) DMEN064 . Not Available Not Available [5]
References
1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 333).
2 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 333).
3 The Potential Role of POR*28 and CYP1A2*F Genetic Variations and Lifestyle Factors on Clozapine and N-DesmethylClozapine Plasma Levels in Schizophrenia Patients
4 Elucidation of individual cytochrome P450 enzymes involved in the metabolism of clozapine. Naunyn Schmiedebergs Arch Pharmacol. 1998 Nov;358(5):592-9.
5 Glucuronidation of the second-generation antipsychotic clozapine and its active metabolite N-desmethylclozapine. Potential importance of the UGT1A1 A(TA)?TAA and UGT1A4 L48V polymorphisms

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