FEDRATINIB HYDROCHLORIDE

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Trade Names
Synonyms
Status
Molecule Category Salt-form
UNII UH9J2HBQWJ
Parent Compound: FEDRATINIB

Structure

InChI Key QAFZLTVOFJHYDF-UHFFFAOYSA-N
Smiles Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cl.Cl.O
InChI
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H40Cl2N6O4S
Molecular Weight 615.63
AlogP 4.82
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 108.48
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 37.0

Pharmacology

Mechanism of Action Action Reference
Tyrosine-protein kinase JAK2 inhibitor INHIBITOR FDA

Target Conservation

Protein: Tyrosine-protein kinase JAK2
Description: Tyrosine-protein kinase JAK2
Organism : Homo sapiens
O60674 ENSG00000096968
Protein: Tyrosine-protein kinase receptor FLT3
Description: Receptor-type tyrosine-protein kinase FLT3
Organism : Homo sapiens
P36888 ENSG00000122025

Cross References

Resources Reference
ChEMBL CHEMBL4297216
FDA SRS UH9J2HBQWJ
PubChem 67517580
SureChEMBL SCHEMBL2732092
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