martinostat   Click here for help

GtoPdb Ligand ID: 11118

Synonyms: compound 6 [PMID: 25203558]
Compound class: Synthetic organic
Comment: Martinostat is an inhibitor of class I HDACs (HDACs 1-3) and class IIb HDAC6. A [11C] radio-isotope-labelled version has been developed for PET imaging [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 7
Topological polar surface area 52.57
Molecular weight 354.23
XLogP 4.7
No. Lipinski's rules broken 0
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Canonical SMILES ONC(=O)/C=C/c1ccc(cc1)CN(CC12CC3CC(C2)CC(C1)C3)C
Isomeric SMILES ONC(=O)/C=C/c1ccc(cc1)CN(CC12CC3CC(C2)CC(C1)C3)C
InChI InChI=1S/C22H30N2O2/c1-24(14-17-4-2-16(3-5-17)6-7-21(25)23-26)15-22-11-18-8-19(12-22)10-20(9-18)13-22/h2-7,18-20,26H,8-15H2,1H3,(H,23,25)/b7-6+
1. Wang C, Schroeder FA, Wey HY, Borra R, Wagner FF, Reis S, Kim SW, Holson EB, Haggarty SJ, Hooker JM. (2014)
In vivo imaging of histone deacetylases (HDACs) in the central nervous system and major peripheral organs.
J Med Chem, 57 (19): 7999-8009. [PMID:25203558]