dacinostat   Click here for help

GtoPdb Ligand ID: 7497

Synonyms: LAQ-824 | NVP-LAQ824
Compound class: Synthetic organic
Comment: NVP-LAQ824 is a non-selective histone deacetylase (HDAC) inhibitor.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 3
Hydrogen bond donors 4
Rotatable bonds 10
Topological polar surface area 88.59
Molecular weight 379.19
XLogP 2.28
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES OCCN(Cc1ccc(cc1)C=CC(=O)NO)CCc1c[nH]c2c1cccc2
Isomeric SMILES OCCN(Cc1ccc(cc1)/C=C/C(=O)NO)CCc1c[nH]c2c1cccc2
InChI InChI=1S/C22H25N3O3/c26-14-13-25(12-11-19-15-23-21-4-2-1-3-20(19)21)16-18-7-5-17(6-8-18)9-10-22(27)24-28/h1-10,15,23,26,28H,11-14,16H2,(H,24,27)/b10-9+
InChI Key BWDQBBCUWLSASG-MDZDMXLPSA-N
References
1. Bradner JE, West N, Grachan ML, Greenberg EF, Haggarty SJ, Warnow T, Mazitschek R. (2010)
Chemical phylogenetics of histone deacetylases.
Nat Chem Biol, 6 (3): 238-243. [PMID:20139990]