compound 7d [PMID: 19111466]   Click here for help

GtoPdb Ligand ID: 7056

Compound class: Synthetic organic
Comment: This compound is a selective inhibitor of HDAC6 [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 6
Topological polar surface area 109.91
Molecular weight 393.11
XLogP 2.78
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES ONC(=O)c1ccc(cc1)CN1C(Cc2cccs2)C(=O)Nc2c1cccc2
Isomeric SMILES ONC(=O)c1ccc(cc1)CN1[C@H](Cc2cccs2)C(=O)Nc2c1cccc2
InChI InChI=1S/C21H19N3O3S/c25-20(23-27)15-9-7-14(8-10-15)13-24-18-6-2-1-5-17(18)22-21(26)19(24)12-16-4-3-11-28-16/h1-11,19,27H,12-13H2,(H,22,26)(H,23,25)/t19-/m1/s1
InChI Key HBEDNENASUYMPO-LJQANCHMSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-hydroxy-4-[[(2R)-3-oxo-2-(thiophen-2-ylmethyl)-2,4-dihydroquinoxalin-1-yl]methyl]benzamide
Database Links Click here for help
ChEMBL Ligand CHEMBL518957
GtoPdb PubChem SID 178103635
PubChem CID 16661454
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