quisinostat   Click here for help

GtoPdb Ligand ID: 7503

Synonyms: JNJ-26481585
PDB Ligand
Compound class: Synthetic organic
Comment: Quisinostat is an HDAC inhibitor. The compound has highest potency for HDAC1 and modest potency with HDACs 2, 4, 10, and 11. Quisinostat exhibits >30-fold selectivity against HDACs 3, 5, 8, and 9, with lowest potency for HDACs 6 and 7 [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 95.31
Molecular weight 394.21
XLogP 2.23
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES ONC(=O)c1cnc(nc1)N1CCC(CC1)CNCc1cn(c2c1cccc2)C
Isomeric SMILES ONC(=O)c1cnc(nc1)N1CCC(CC1)CNCc1cn(c2c1cccc2)C
InChI InChI=1S/C21H26N6O2/c1-26-14-17(18-4-2-3-5-19(18)26)11-22-10-15-6-8-27(9-7-15)21-23-12-16(13-24-21)20(28)25-29/h2-5,12-15,22,29H,6-11H2,1H3,(H,25,28)
InChI Key PAWIYAYFNXQGAP-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-hydroxy-2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxamide
International Nonproprietary Names Click here for help
INN number INN
9452 quisinostat
Synonyms Click here for help
JNJ-26481585
Database Links Click here for help
CAS Registry No. 875320-29-9
ChEMBL Ligand CHEMBL2105763
GtoPdb PubChem SID 187051805
PubChem CID 11538455
RCSB PDB Ligand GOK
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Wikipedia Quisinostat