Details of the Drug

General Information of Drug (ID: DML2DCR)

Drug Name
Fedratinib hydrochloride
Synonyms Fedratinib hydrochloride (USAN); TG101348(2ClH.H2O); UH9J2HBQWJ; 1374744-69-0; BCP24783; D11296; Fedratinib dihydrochloride monohydrate; UNII-UH9J2HBQWJ
Indication
Disease Entry ICD 11 Status REF
Myelofibrosis 2A20.2 Approved [1]
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski):
3		 Molecular Weight 615.6
Topological Polar Surface Area Not Available
Rotatable Bond Count 11
Hydrogen Bond Donor Count 6
Hydrogen Bond Acceptor Count 10
Chemical Identifiers
Formula
C27H40Cl2N6O4S
IUPAC Name
N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;hydrate;dihydrochloride
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
QAFZLTVOFJHYDF-UHFFFAOYSA-N
InChIKey
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
Cross-matching ID
PubChem CID
67517580
CAS Number
1374744-69-0
INTEDE ID
DR0683

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4) DE4LYSA CP3A4_HUMAN Substrate [2]
Mephenytoin 4-hydroxylase (CYP2C19) DEGTFWK CP2CJ_HUMAN Substrate [2]
Dimethylaniline oxidase 3 (FMO3) DEP76YL FMO3_HUMAN Substrate [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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.
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