fedratinib

Ligand id: 5716

Name: fedratinib

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 11
Topological polar surface area 116.86
Molecular weight 524.26
XLogP 4.26
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
Approved drug? Yes (FDA (2019))
IUPAC Name
N-tert-butyl-3-{[5-methyl-2-({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]amino}benzene-1-sulfonamide
International Nonproprietary Names
INN number INN
9707 fedratinib
Synonyms
Inrebic® | SAR302503 | TG-101348 | TG101348
Comments
Fedratinib (TG‑101348) was initially reported as an orally active JAK2-FLT3 kinase inhibitor, with biological activity via JAK2 inhibition [5]. More recently, this compound has been discovered to function, in addition, as a BRD4 (bromodomain) inhibitor [2]. It is suggested that TG‑101348 be termed a dual kinase-bromodomain inhibitor. Fedratinib is been identified and officially approved as an alternative to the JAK1/2 inhibitor ruxolitinib for the treatment of primary and secondary myelofibrosis [1].
Database Links
CAS Registry No. 936091-26-8
ChEMBL Ligand CHEMBL1287853
GtoPdb PubChem SID 178102342
PubChem CID 16722836
RCSB PDB Ligand 2TA
Search Google for chemical match using the InChIKey JOOXLOJCABQBSG-UHFFFAOYSA-N
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Search UniChem for chemical match using the InChIKey JOOXLOJCABQBSG-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone JOOXLOJCABQBSG
Wikipedia TG101348