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

General Information of Drug (ID: DR0683)
Drug Name
Fedratinib hydrochloride
Synonyms Fedratinib hydrochloride (USAN); TG101348(2ClH.H2O); UH9J2HBQWJ; 1374744-69-0; BCP24783; D11296; Fedratinib dihydrochloride monohydrate; UNII-UH9J2HBQWJ
Indication Myelofibrosis [ICD11: 2A22] Approved [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 615.6 Topological Polar Surface Area 118
Heavy Atom Count 40 Rotatable Bond Count 11
Hydrogen Bond Donor Count 6 Hydrogen Bond Acceptor Count 10
Cross-matching ID
PubChem CID
67517580
CAS Number
1374744-69-0
Formula
C27H40Cl2N6O4S
Canonical SMILES
CC1=CN=C(N=C1NC2=CC(=CC=C2)S(=O)(=O)NC(C)(C)C)NC3=CC=C(C=C3)OCCN4CCCC4.O.Cl.Cl
InChI
1S/C27H36N6O3S.2ClH.H2O/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4;;;/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31);2*1H;1H2
InChIKey
QAFZLTVOFJHYDF-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
Unclear DM009999 N. A. Unclear 1 [3]
Unclear DM009999 N. A. Unclear 1 [3] , [4]
Unclear DM009999 N. A. Unclear 1 [5] , [3] , [4]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR001011 Fedratinib hydrochloride . Unclear CYP2C19 [3], [4]
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]
Dimethylaniline oxidase 3 (FMO3) DME0039 Homo sapiens
FMO3_HUMAN
1.14.13.8
[2]
Mephenytoin 4-hydroxylase (CYP2C19) DME0021 Homo sapiens
CP2CJ_HUMAN
1.14.14.1
[2]
References
1 Fedratinib Hydrochloride was approved by FDA. The 2020 official website of the U.S. Food and Drug Administration.
2 FDA label of Fedratinib. The 2020 official website of the U.S. Food and Drug Administration.
3 LABEL:INREBIC- fedratinib hydrochloride capsule
4 Effect of fluconazole on the pharmacokinetics of a single dose of fedratinib in healthy adults. Cancer Chemother Pharmacol. 2022 Oct;90(4):325-334. doi: 10.1007/s00280-022-04464-w.
5 In vivo Pharmacokinetic Drug-Drug Interaction Studies Between Fedratinib and Antifungal Agents Based on a Newly Developed and Validated UPLC/MS-MS Method Front Pharmacol. 2021 Feb 5;11:626897. doi: 10.3389/fphar.2020.626897.

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