nexturastat A   Click here for help

GtoPdb Ligand ID: 7504

Synonyms: S7473
PDB Ligand
Compound class: Synthetic organic
Comment: Nexturastat A is a potent and selective HDAC6 inhibitor [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 10
Topological polar surface area 81.67
Molecular weight 341.17
XLogP 3.08
No. Lipinski's rules broken 0
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Canonical SMILES CCCCN(C(=O)Nc1ccccc1)Cc1ccc(cc1)C(=O)NO
Isomeric SMILES CCCCN(C(=O)Nc1ccccc1)Cc1ccc(cc1)C(=O)NO
InChI InChI=1S/C19H23N3O3/c1-2-3-13-22(19(24)20-17-7-5-4-6-8-17)14-15-9-11-16(12-10-15)18(23)21-25/h4-12,25H,2-3,13-14H2,1H3,(H,20,24)(H,21,23)
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
histone deacetylase 6 Hs Inhibitor Inhibition 8.3 – 9.3 pIC50 - 1-2
pIC50 9.3 (IC50 5x10-10 M) [2]
pIC50 8.3 (IC50 5.02x10-9 M) [1]
histone deacetylase 1 Hs Inhibitor Inhibition 5.5 pIC50 - 1
pIC50 5.5 (IC50 3.002x10-6 M) [1]