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

General Information of Drug (ID: DR1155)
Drug Name
Nilotinib
Synonyms
Nilotinib [INN]; Nilotinib [USAN]; L-N6-(1-Iminoethyl)lysine; Lopac0_000663; ZINC2384265; (2R)-2-amino-6-ethanimidamidohexanoic acid; BDBM50030277; CCG-204749; CHEMBL340800; GTPL5231; N6-ethanimidoyl-D-lysine; NCGC00162216-01; NCGC00162216-02
Indication Chronic myelogenous leukaemia [ICD11: 2A20] Approved [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 187.24 Topological Polar Surface Area 102
Heavy Atom Count 13 Rotatable Bond Count 6
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 4
Cross-matching ID
PubChem CID
11957582
PubChem SID
36454846 ; 48169359 ; 50111110 ; 78899098 ; 90341366 ; 103358751 ; 103939234 ; 124749899 ; 178101915
CAS Number
641571-10-0
TTD Drug ID
D00STL
Formula
C8H17N3O2
Canonical SMILES
CC(=NCCCCC(C(=O)O)N)N
InChI
1S/C8H17N3O2/c1-6(9)11-5-3-2-4-7(10)8(12)13/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13)/t7-/m1/s1
InChIKey
ONYFNWIHJBLQKE-SSDOTTSWSA-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
Nilotinib metabolite M12 DM002201
71750948
Unclear 1 [4]
Nilotinib metabolite M13 DM002202 N. A. Unclear 1 [4]
Nilotinib metabolite M14 DM002197 N. A. Unclear 1 [4]
Nilotinib metabolite M15 DM002200
130471916
Unclear 1 [4]
Nilotinib metabolite M16 DM002195
118902747
Unclear 1 [4]
Nilotinib metabolite M18 DM002198 N. A. Unclear 1 [4]
Nilotinib metabolite M19 DM002199
10402880
Unclear 1 [4]
Nilotinib metabolite M17 DM002196
118796518
Unclear 2 [4]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR001740 Nilotinib Nilotinib metabolite M16 Unclear Unclear [4]
MR001741 Nilotinib Nilotinib metabolite M14 Unclear Unclear [4]
MR001742 Nilotinib Nilotinib metabolite M18 Unclear Unclear [4]
MR001743 Nilotinib Nilotinib metabolite M19 Unclear Unclear [4]
MR001744 Nilotinib Nilotinib metabolite M15 Unclear Unclear [4]
MR001745 Nilotinib Nilotinib metabolite M12 Unclear Unclear [4]
MR001746 Nilotinib Nilotinib metabolite M13 Unclear Unclear [4]
MR001739 Nilotinib metabolite M16 Nilotinib metabolite M17 Unclear Unclear [4]
⏷ Show the Full List of 8 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2C8 (CYP2C8) DME0018 Homo sapiens
CP2C8_HUMAN
1.14.14.1
[2]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[3]
References
1 Nilotinib was approved by FDA. The 2020 official website of the U.S. Food and Drug Administration.
2 Role of cytochrome P450 2C8 in drug metabolism and interactions. Pharmacol Rev. 2016 Jan;68(1):168-241.
3 Drug interactions with the tyrosine kinase inhibitors imatinib, dasatinib, and nilotinib. Blood. 2011 Feb 24;117(8):e75-87.
4 Investigations into the Potential Role of Metabolites on the Anti-Leukemic Activity of Imatinib, Nilotinib and Midostaurin Chimia (Aarau). 2019 Aug 21;73(7):561-570. doi: 10.2533/chimia.2019.561.

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