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

General Information of Drug (ID: DR0059)
Drug Name
Alectinib hydrochloride
Synonyms
Alectinib (Hydrochloride); Alectinib Hydrochloride; Alectinib hydrochloride (JAN); Alecensa (TN); CH5424802 HCl; CH5424802 Hydrochloride; P9YY73LO6J; SCHEMBL14991271; UNII-P9YY73LO6J; alectinib HCl; 1256589-74-8; 5H-Benzo[b]carbazole-3-carbonitrile, 9-ethyl-6,11-dihydro-6,6-dimethyl-8-[4-(4-morpholinyl)-1-piperidinyl]-11-oxo-, hydrochloride (1:1); 9-ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile hydrochloride; AF-802 hydrochloride
Indication Lung cancer [ICD11: 2C25] Approved [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 519.1 Topological Polar Surface Area 72.4
Heavy Atom Count 37 Rotatable Bond Count 3
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 5
Cross-matching ID
PubChem CID
53239799
ChEBI ID
CHEBI:62268
CAS Number
1256589-74-8
TTD Drug ID
D0U3SY
Formula
C30H35ClN4O2
Canonical SMILES
CCC1=CC2=C(C=C1N3CCC(CC3)N4CCOCC4)C(C5=C(C2=O)C6=C(N5)C=C(C=C6)C#N)(C)C.Cl
InChI
1S/C30H34N4O2.ClH/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29;/h5-6,15-17,21,32H,4,7-14H2,1-3H3;1H
InChIKey
GYABBVHSRIHYJR-UHFFFAOYSA-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
Alectinib metabolite M5 DM019996 N. A. Oxidation - Hydroxylation 1 [2]
Alectinib metabolite M1a DM020000
168430030
Oxidation - Oxidation 2 [2]
Alectinib metabolite M1b DM019999
156596621
Oxidation - Oxidation 2 [2]
Alectinib metabolite M4 DM019997
66835300
Oxidation - Oxidation 2 [2]
Alectinib metabolite M6 DM019998
66834636
Oxidation - N-dealkylation 2 [2]
Alectinib metabolite M6 DM019998
66834636
Oxidation - N-dealkylation 3 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR003455 Alectinib hydrochloride Alectinib metabolite M5 Oxidation - Hydroxylation CYP3A4 [2]
MR003456 Alectinib metabolite M5 Alectinib metabolite M4 Oxidation - Oxidation CYP3A4 [2]
MR003458 Alectinib metabolite M5 Alectinib metabolite M1b Oxidation - Oxidation ALDH1 ... [2]
MR003459 Alectinib metabolite M5 Alectinib metabolite M1a Oxidation - Oxidation ALDH1 ... [2]
MR003460 Alectinib metabolite M5 Alectinib metabolite M6 Oxidation - N-dealkylation Unclear [2]
MR003457 Alectinib metabolite M4 Alectinib metabolite M6 Oxidation - N-dealkylation CYP3A4 [2]
⏷ Show the Full List of 6 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Aldehyde dehydrogenase 1 (ALDH1) DME0286 Homo sapiens
AL1A1_HUMAN
1.2.1.36
[2]
Aldehyde dehydrogenase 2 (ALDH2) DME0077 Homo sapiens
ALDH2_HUMAN
1.2.1.3
[2]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
References
1 Alectinib Hydrochloride was approved by FDA. The 2020 official website of the U.S. Food and Drug Administration.
2 In vitro metabolism of alectinib, a novel potent ALK inhibitor, in human: contribution of CYP3A enzymes. Xenobiotica. 2018 Jun;48(6):546-554.

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