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

General Information of Drug (ID: DR0228)
Drug Name
Brigatinib
Synonyms
Brigatiib; Brigatinib; Brigatinib (AP26113); Brigatinib (USAN); Brigatinib [USAN]; HYW8DB273J; Alunbrig (TN); 1197953-54-0; 2,4-Pyrimidinediamine, 5-chloro-N4-(2-(dimethylphosphinyl)phenyl)-N2-(2-methoxy-4-(4-(4-methyl-1-piperazinyl)-1-piperidinyl)phenyl)-; 5-Chloro-N~4~-[2-(Dimethylphosphoryl)phenyl]-N~2~-{2-Methoxy-4-[4-(4-Methylpiperazin-1-Yl)piperidin-1-Yl]phenyl}pyrimidine-2,4-Diamine; UNII-HYW8DB273J
Indication Anaplastic large cell lymphoma [ICD11: 2A90] Approved [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 584.1 Topological Polar Surface Area 85.9
Heavy Atom Count 40 Rotatable Bond Count 8
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 9
Cross-matching ID
PubChem CID
68165256
ChEBI ID
ChEBI:3545311
CAS Number
1350848-43-9; CAS 1197953-54-0
TTD Drug ID
D08PIE
Formula
C29H39ClN7O2P
Canonical SMILES
CN1CCN(CC1)C2CCN(CC2)C3=CC(=C(C=C3)NC4=NC=C(C(=N4)NC5=CC=CC=C5P(=O)(C)C)Cl)OC
InChI
1S/C29H39ClN7O2P/c1-35-15-17-37(18-16-35)21-11-13-36(14-12-21)22-9-10-24(26(19-22)39-2)33-29-31-20-23(30)28(34-29)32-25-7-5-6-8-27(25)40(3,4)38/h5-10,19-21H,11-18H2,1-4H3,(H2,31,32,33,34)
InChIKey
AILRADAXUVEEIR-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
AP26123 DM001467 N. A. Oxidation - N-Demethylation; Cysteine Conjugation 1 [2]
BGB486 DM001470 N. A. Unclear 1 [2]
BGB570 DM001469
68165256
Unclear 1 [2]
BGB598 DM001471 N. A. Unclear 1 [2]
BGB600 DM001468 N. A. Unclear 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR000442 Brigatinib AP26123 Oxidation - N-Demethylation; Cysteine Conjugation CYP2C8 ... [2]
MR000443 Brigatinib BGB600 Unclear Unclear [2]
MR000444 Brigatinib BGB570 Unclear Unclear [2]
MR000445 Brigatinib BGB486 Unclear Unclear [2]
MR000446 Brigatinib BGB598 Unclear Unclear [2]
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 Brigatinib was approved by FDA. The 2020 official website of the U.S. Food and Drug Administration.
2 Brigatinib: first global approval. Drugs. 2017 Jul;77(10):1131-1135.
3 Brigatinib: First Global Approval Drugs. 2017 Jul;77(10):1131-1135. doi: 10.1007/s40265-017-0776-3.

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