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Fedratinib hydrochloride hydrate

CAT: 0957-E5818-5mgSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0957-E5818-5mgSize:5 mg
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CAS Number
1374744-69-0
Synonyms
TG-101348 hydrochloride hydrate, SAR 302503 hydrochloride hydrate
Target
JAK
Applications
Angiogenesis
Molecular Formula
C27H36N6O3S.2ClH.H2O
Additionnal Information
Fedratinib hydrochloride hydrate (TG-101348 hydrochloride hydrate, SAR 302503 hydrochloride hydrate) is a small-molecule, ATP-competitive inhibitor of JAK2 with IC50s of 3 nM for both JAK2 and JAK2V617F kinase. It induces cancer cell apoptosis and has potential for efficacious treatment of JAK2V617F-associated myeloproliferative disease.

Chemical Information

Fedratinib Hydrochloride

Fedratinib Hydrochloride is the monohydrate dihydrochloride salt form of fedratinib, an orally bioavailable, small-molecule, ATP-competitive inhibitor of Janus-associated kinase 2 (JAK2) and FMS-like tyrosine kinase 3 (FLT3; CD135; STK1; FLK2), with potential antineoplastic activity. Upon oral administration, fedratinib competes with wild-type JAK2 as well as mutated forms for ATP binding, which may result in inhibition of JAK2 activation, inhibition of the JAK-STAT signaling pathway, inhibition of tumor cell proliferation and induction of tumor cell apoptosis. JAK2 is the most commonly mutated gene in bcr-abl-negative myeloproliferative disorders (MPDs). In addition, fedratinib targets, binds to and inhibits the activity of FLT3. This inhibits uncontrolled FLT3 signaling and results in the inhibition of proliferation in tumor cells overexpressing FLT3. FLT3, a class III receptor tyrosine kinase (RTK), is overexpressed or mutated in most B-lineage neoplasms and in acute myeloid leukemias and plays a key role in tumor cell proliferation.

CAS Number1374744-69-0
PubChem CID67517580
IUPAC NameN-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;hydrate;dihydrochloride
Molecular FormulaC27H40Cl2N6O4S
Molecular Weight615.6
Topological Polar Surface Area118
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Heavy Atom Count40
Formal Charge0
Complexity787
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
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
Chemical Structure
2D Structure
2D structure of Fedratinib Hydrochloride
CAS: 1374744-69-0
CID: 67517580
Formula: C27H40Cl2N6O4S
MW: 615.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight615.6
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Exact Mass614.2208803
Monoisotopic Mass614.2208803
Topological Polar Surface Area118 Ų
Heavy Atom Count40
Formal Charge0
Complexity787
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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