bavarostat   Click here for help

GtoPdb Ligand ID: 11119

Synonyms: compound 4 [PMID: 30118224]
PDB Ligand
Compound class: Synthetic organic
Comment: Bavarostat is a histone deacetylase inhibitor with selectivity for the HDAC6 isoform [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 52.57
Molecular weight 346.21
XLogP 4.58
No. Lipinski's rules broken 0
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Canonical SMILES ONC(=O)c1ccc(c(c1)F)CN(CC12CC3CC(C2)CC(C1)C3)C
Isomeric SMILES ONC(=O)c1ccc(c(c1)F)CN(CC12CC3CC(C2)CC(C1)C3)C
InChI InChI=1S/C20H27FN2O2/c1-23(11-17-3-2-16(7-18(17)21)19(24)22-25)12-20-8-13-4-14(9-20)6-15(5-13)10-20/h2-3,7,13-15,25H,4-6,8-12H2,1H3,(H,22,24)
Bioactivity Comments
Bavarostat is inactive vs. HDAC1 in vitro [1].
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
histone deacetylase 6 Hs Inhibitor Inhibition 7.2 pIC50 - 1
pIC50 7.2 (IC50 6x10-8 M) [1]