resminostat   Click here for help

GtoPdb Ligand ID: 7502

Synonyms: 4SC-201 | BYK408740 | RAS2410
PDB Ligand
Compound class: Synthetic organic
Comment: Resminostat is an HDAC inhibitor with selectivity for HDACs 1, 3 and 6, with significantly lower affinity for HDAC8 [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 2
Rotatable bonds 7
Topological polar surface area 100.02
Molecular weight 349.11
XLogP 1.08
No. Lipinski's rules broken 0
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Canonical SMILES ONC(=O)C=Cc1ccn(c1)S(=O)(=O)c1ccc(cc1)CN(C)C
Isomeric SMILES ONC(=O)/C=C/c1ccn(c1)S(=O)(=O)c1ccc(cc1)CN(C)C
InChI InChI=1S/C16H19N3O4S/c1-18(2)11-13-3-6-15(7-4-13)24(22,23)19-10-9-14(12-19)5-8-16(20)17-21/h3-10,12,21H,11H2,1-2H3,(H,17,20)/b8-5+
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Molecular structure representations generated using Open Babel