compound 30 [PMID: 37057760]   Click here for help

GtoPdb Ligand ID: 12609

Compound class: Synthetic organic
Comment: This compound is a dual inhibitor of Janus kinase 2 (JAK2) and histone deacetylases (HDACs) [1]. Based on in vitro and in vivo activities it is proposed for treatment of haematologic and solid cancers. JAK2 inhibition is achieved through its fedratinib-based moiety.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 5
Rotatable bonds 16
Topological polar surface area 161.89
Molecular weight 588.7
XLogP 1.75
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CC1=C(NC2=CC=CC(=C2)S(=O)(=O)NC(C)(C)C)N=C(N=C1)NC3=CC=C(C(=C3)F)OCCCCCCC(=O)NO
Isomeric SMILES CC(C)(NS(C1=CC(NC2=NC(NC3=CC=C(OCCCCCCC(NO)=O)C(F)=C3)=NC=C2C)=CC=C1)(=O)=O)C
InChI InChI=1S/C28H37FN6O5S/c1-19-18-30-27(33-26(19)31-20-10-9-11-22(16-20)41(38,39)35-28(2,3)4)32-21-13-14-24(23(29)17-21)40-15-8-6-5-7-12-25(36)34-37/h9-11,13-14,16-18,35,37H,5-8,12,15H2,1-4H3,(H,34,36)(H2,30,31,32,33)
InChI Key XQYXAGOVMRYFIS-UHFFFAOYSA-N
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Compound class Synthetic organic
IUPAC Name Click here for help
7-(4-((4-((3-(N-(tert-Butyl)sulfamoyl)phenyl)amino)-5-methylpyrimidin-2-yl)amino)-2-fluorophenoxy)-N-hydroxyheptanamide
Database Links Click here for help
GtoPdb PubChem SID 479821399
PubChem CID 167993665
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