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
SMILES / InChI / InChIKey
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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+
InChI Key WNIDBXBLQFPAJA-VOTSOKGWSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(E)-3-[4-[[1-adamantylmethyl(methyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
Synonyms Click here for help
compound 6 [PMID: 25203558]
Database Links Click here for help
BindingDB Ligand 323709
CAS Registry No. 1629052-58-9 (source: ChemIDplus)
DrugBank Ligand DB14979
GtoPdb PubChem SID 434122178
PubChem CID 90479372
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