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

General Information of Drug (ID: DR1269)
Drug Name
Pexidartinib
Synonyms
Pexidartinib; Pexidartinib (PLX3397); Pexidartinib [INN]; Pexidartinib [USAN]; Turalio; 1029044-16-3; 5-((5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl)-N-((6-(trifluoromethyl)pyridin-3-yl)methyl)pyridin-2-amine; CML-261; PLX-3397; PLX3397; 5-[(5-Chloro-1h-Pyrrolo[2,3-B]pyridin-3-Yl)methyl]-N-{[6-(Trifluoromethyl)pyridin-3-Yl]methyl}pyridin-2-Amine; 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)pyridin-3-yl]methyl]pyridin-2-amine; 6783M2LV5X; CHEMBL3813873; UNII-6783M2LV5X
Indication Neurofibromatosis [ICD11: LD2D] Approved [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 417.8 Topological Polar Surface Area 66.5
Heavy Atom Count 29 Rotatable Bond Count 5
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 7
Cross-matching ID
PubChem CID
25151352
ChEBI ID
CHEBI:145373
CAS Number
1029044-16-3
TTD Drug ID
D0O2AW
Formula
C20H15ClF3N5
Canonical SMILES
C1=CC(=NC=C1CC2=CNC3=C2C=C(C=N3)Cl)NCC4=CN=C(C=C4)C(F)(F)F
InChI
1S/C20H15ClF3N5/c21-15-6-16-14(10-28-19(16)29-11-15)5-12-2-4-18(26-7-12)27-9-13-1-3-17(25-8-13)20(22,23)24/h1-4,6-8,10-11H,5,9H2,(H,26,27)(H,28,29)
InChIKey
JGWRKYUXBBNENE-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
N-glucuronide?metabolite DM001226 N. A. Conjugation - Glucuronidation 1 [2]
Pexidartinib Metabolite M1 DM018716 N. A. Multi-steps Reaction - Oxidative dealkylation glucuronidation 1 [3]
Pexidartinib Metabolite M2 DM018718 N. A. Multi-steps Reaction - Epoxidation; epoxide htdrolysis 1 [3]
Pexidartinib Metabolite M3 DM018715 N. A. Oxidation - Oxidation 1 [3]
Pexidartinib Metabolite M4 DM018714 N. A. Oxidation - Oxidation 1 [3]
Pexidartinib Metabolite M5 DM018717 N. A. Conjugation - Glucuronidation 1 [3]
Pexidartinib Metabolite M3 DM018715 N. A. Oxidation - Oxidation 2 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR002871 Pexidartinib N-glucuronide?metabolite Conjugation - Glucuronidation UGT1A4 [2]
MR010966 Pexidartinib Pexidartinib Metabolite M4 Oxidation - Oxidation Unclear [3]
MR010968 Pexidartinib Pexidartinib Metabolite M1 Multi-steps Reaction - Oxidative dealkylation glucuronidation Unclear [3]
MR010969 Pexidartinib Pexidartinib Metabolite M5 Conjugation - Glucuronidation Unclear [3]
MR010970 Pexidartinib Pexidartinib Metabolite M2 Multi-steps Reaction - Epoxidation; epoxide htdrolysis Unclear [3]
MR010971 Pexidartinib Pexidartinib Metabolite M3 Oxidation - Oxidation Unclear [3]
MR010967 Pexidartinib Metabolite M4 Pexidartinib Metabolite M3 Oxidation - Oxidation Unclear [3]
⏷ Show the Full List of 7 MR(s)
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]
UDP-glucuronosyltransferase 1A4 (UGT1A4) DME0048 Homo sapiens
UD14_HUMAN
2.4.1.17
[2]
References
1 Pexidartinib was approved by FDA. The 2020 official website of the U.S. Food and Drug Administration.
2 FDA label of Pexidartinib. The 2020 official website of the U.S. Food and Drug Administration.
3 Pharmacokinetics of the Multi-kinase Inhibitor Pexidartinib: Mass Balance and Dose Proportionality

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