fimepinostat   Click here for help

GtoPdb Ligand ID: 8952

Synonyms: CUDC 907 | CUDC-907 | PI3K/HDAC Inhibitor centn
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Fimepinostat (CUDC-907) is an investigational dual inhibitor of histone deacetylase (HDAC) and phosphatidylinositol 3-kinase (PI3K) activity [1]. The compound is orally available.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 166.96
Molecular weight 508.16
XLogP 1.62
No. Lipinski's rules broken 0
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Canonical SMILES ONC(=O)c1cnc(nc1)N(Cc1cc2c(s1)c(nc(n2)c1ccc(nc1)OC)N1CCOCC1)C
Isomeric SMILES ONC(=O)c1cnc(nc1)N(Cc1cc2c(s1)c(nc(n2)c1ccc(nc1)OC)N1CCOCC1)C
InChI InChI=1S/C23H24N8O4S/c1-30(23-25-11-15(12-26-23)22(32)29-33)13-16-9-17-19(36-16)21(31-5-7-35-8-6-31)28-20(27-17)14-3-4-18(34-2)24-10-14/h3-4,9-12,33H,5-8,13H2,1-2H3,(H,29,32)
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Molecular structure representations generated using Open Babel