givinostat   Click here for help

GtoPdb Ligand ID: 7490

Synonyms: gavinostat | ITF-2357 | ITF2357
PDB Ligand
Compound class: Synthetic organic
Comment: Givinostat is a pan-histone deacetylase (HDAC) inhibitor [2]. The clinically used formulation contains the hydrochloride (PubChem CID 52914048).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 11
Topological polar surface area 90.9
Molecular weight 421.2
XLogP 3.99
No. Lipinski's rules broken 0
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Canonical SMILES CCN(Cc1ccc2c(c1)ccc(c2)COC(=O)Nc1ccc(cc1)C(=O)NO)CC
Isomeric SMILES CCN(Cc1ccc2c(c1)ccc(c2)COC(=O)Nc1ccc(cc1)C(=O)NO)CC
InChI InChI=1S/C24H27N3O4/c1-3-27(4-2)15-17-5-7-21-14-18(6-8-20(21)13-17)16-31-24(29)25-22-11-9-19(10-12-22)23(28)26-30/h5-14,30H,3-4,15-16H2,1-2H3,(H,25,29)(H,26,28)
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Molecular structure representations generated using Open Babel