ricolinostat   Click here for help

GtoPdb Ligand ID: 7010

Synonyms: ACY-1215
PDB Ligand
Compound class: Synthetic organic
Comment: Rocilinostat is an investigational HDAC6 inhibitor [2]. But note that it exhibits only ~10-fold enzymic selectivity against the class I isoform, HDAC1.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 13
Topological polar surface area 107.45
Molecular weight 433.21
XLogP 3.74
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES ONC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c1ccccc1)c1ccccc1
Isomeric SMILES ONC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c1ccccc1)c1ccccc1
InChI InChI=1S/C24H27N5O3/c30-22(28-32)15-9-1-2-10-16-25-23(31)19-17-26-24(27-18-19)29(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,17-18,32H,1-2,9-10,15-16H2,(H,25,31)(H,28,30)
InChI Key QGZYDVAGYRLSKP-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[7-(hydroxyamino)-7-oxoheptyl]-2-(N-phenylanilino)pyrimidine-5-carboxamide
International Nonproprietary Names Click here for help
INN number INN
9801 ricolinostat
Synonyms Click here for help
ACY-1215
Database Links Click here for help
CAS Registry No. 1316214-52-4
ChEMBL Ligand CHEMBL2364628
GtoPdb PubChem SID 178103589
PubChem CID 53340666
RCSB PDB Ligand AH4
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