trichostatin A   Click here for help

GtoPdb Ligand ID: 7005

Abbreviated name: TSA
PDB Ligand
Compound class: Synthetic organic
Comment: Trichostatin A Inhibits Class I and II histone deacetylases (HDACs), but NOT the Class III HDACs (sirtuins (SIRTs) 1-7), so is therefore a useful probe of histone deacetylase activity. HDAC1 has been tagged as the drug's primary target for data retrieval purposes only and in no way infers that this is the only target of this drug.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 69.64
Molecular weight 302.16
XLogP 2.35
No. Lipinski's rules broken 0
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Canonical SMILES ONC(=O)C=CC(=CC(C(=O)c1ccc(cc1)N(C)C)C)C
Isomeric SMILES ONC(=O)/C=C/C(=C/[C@H](C(=O)c1ccc(cc1)N(C)C)C)/C
InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1
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Molecular structure representations generated using Open Babel