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)
1. Bergman JA, Woan K, Perez-Villarroel P, Villagra A, Sotomayor EM, Kozikowski AP. (2012)
Selective histone deacetylase 6 inhibitors bearing substituted urea linkers inhibit melanoma cell growth.
J Med Chem, 55 (22): 9891-9. [PMID:23009203]
2. Noonepalle S, Shen S, Ptáček J, Tavares MT, Zhang G, Stránský J, Pavlíček J, Ferreira GM, Hadley M, Pelaez G et al.. (2020)
Rational Design of Suprastat: A Novel Selective Histone Deacetylase 6 Inhibitor with the Ability to Potentiate Immunotherapy in Melanoma Models.
J Med Chem, 63 (18): 10246-10262. [PMID:32815366]