citarinostat   Click here for help

GtoPdb Ligand ID: 9426

Synonyms: ACY-241 | Compound (I) [WO2016200919] [2] | HDAC-IN-2
PDB Ligand
Compound class: Synthetic organic
Comment: Citarinostat (ACY-241) is a next-generation HDAC6 inhibitor, that is under investigation for potential antineoplastic activity [1]. 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 467.17
XLogP 4.36
No. Lipinski's rules broken 1
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Canonical SMILES ONC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c1ccccc1Cl)c1ccccc1
Isomeric SMILES ONC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c1ccccc1Cl)c1ccccc1
InChI InChI=1S/C24H26ClN5O3/c25-20-12-7-8-13-21(20)30(19-10-4-3-5-11-19)24-27-16-18(17-28-24)23(32)26-15-9-2-1-6-14-22(31)29-33/h3-5,7-8,10-13,16-17,33H,1-2,6,9,14-15H2,(H,26,32)(H,29,31)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
10512 citarinostat
Synonyms Click here for help
ACY-241 | Compound (I) [WO2016200919] [2] | HDAC-IN-2
Database Links Click here for help
BindingDB Ligand 110036
CAS Registry No. 1316215-12-9 (source: WHO INN record)
ChEMBL Ligand CHEMBL3693786
GtoPdb PubChem SID 328083526
PubChem CID 53340426
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