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
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight; 615.6
  Logarithm of the Partition Coefficient; 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	[1]
Mephenytoin 4-hydroxylase (CYP2C19)	DEGTFWK	CP2CJ_HUMAN	Substrate	[1]
Dimethylaniline oxidase 3 (FMO3)	DEP76YL	FMO3_HUMAN	Substrate	[1]

References

• [1] FDA label of Fedratinib. The 2020 official website of the U.S. Food and Drug Administration.