vorinostat   Click here for help

GtoPdb Ligand ID: 6852

Synonyms: MK-0683 | MK0683 | SAHA | suberoylanilide hydroxamic acid | Zolinza®
Approved drug PDB Ligand
vorinostat is an approved drug (FDA (2006))
Compound class: Synthetic organic
Comment: Vorinostat inhibits Class I, II and IV histone deacetylases (our pages for HDACs are available using this link).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 3
Rotatable bonds 10
Topological polar surface area 78.43
Molecular weight 264.15
XLogP 1.85
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Isomeric SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
InChI Key WAEXFXRVDQXREF-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (2006))
IUPAC Name Click here for help
N-hydroxy-N'-phenyloctanediamide
International Nonproprietary Names Click here for help
INN number INN
8661 vorinostat
Synonyms Click here for help
MK-0683 | MK0683 | SAHA | suberoylanilide hydroxamic acid | Zolinza®
Database Links Click here for help
CAS Registry No. 149647-78-9
ChEMBL Ligand CHEMBL98
DrugBank Ligand DB02546
DrugCentral Ligand 4124
GtoPdb PubChem SID 178103458
PubChem CID 5311
RCSB PDB Ligand SHH
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Search UniChem for chemical match using the InChIKey WAEXFXRVDQXREF-UHFFFAOYSA-N
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SynPHARM 78885 (in complex with histone deacetylase 2)
78890 (in complex with histone deacetylase 8)
Wikipedia Vorinostat

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Tocris
SAHA
Cat. No. 4652