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

General Information of Drug (ID: DR5582)
Drug Name
NERATINIB MALEATE
Synonyms Neratinib maleate; UNII-9RM7XY23ZS; 9RM7XY23ZS; Neratinib maleate [MI]; hki-272 maleate; Nerlynx (TN); SCHEMBL2180998; MolPort-044-561-003; AKOS030524209; DS-19892
Indication HER2/NEU overexpressing breast cancer [ICD11: 2C60-2C6Y] Approved [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 673.1 Topological Polar Surface Area 187
Heavy Atom Count 48 Rotatable Bond Count 13
Hydrogen Bond Donor Count 4 Hydrogen Bond Acceptor Count 12
Cross-matching ID
PubChem CID
67307512
CAS Number
915942-22-2
TTD Drug ID
D0U1ZV
Formula
C34H33ClN6O7
Canonical SMILES
CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)OCC4=CC=CC=N4)Cl)C#N)NC(=O)/C=C/CN(C)C.C(=C\\C(=O)O)\\C(=O)O
InChI
InChI=1S/C30H29ClN6O3.C4H4O4/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22;5-3(6)1-2-4(7)8/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38);1-2H,(H,5,6)(H,7,8)/b9-7+;2-1-
InChIKey
VXZCUHNJXSIJIM-MEBGWEOYSA-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
NERATINIB MALEATE M1 PDM012680 N. A. Conjugation - N-Glucuronidation of tertiary aliphatic amine 1 Human
NERATINIB MALEATE M2 PDM012681
44560357
Reduction - Reduction of alpha,beta-unsaturated carbon-carbon double bond adjacent to electron withdrawing group 1 Gut microbial environment
NERATINIB MALEATE M3 PDM012682 N. A. Other reaction - Degradation of aromatic nitrile to carboxylic acid 1 Gut microbial environment
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 2017 FDA drug approvals.Nat Rev Drug Discov. 2018 Feb;17(2):81-85.
2 DrugBank(Pharmacology-Metabolism):NERATINIB MALEATE

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