ACY-738   Click here for help

GtoPdb Ligand ID: 11120

Synonyms: example 73 [WO2012068109A2]
Compound class: Synthetic organic
Comment: ACY-738 is an orally-bioavailable histone deacetylase (HDAC) inhibitor [1-2]. It has some selectivity for HDAC6.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 87.14
Molecular weight 270.11
XLogP 1.08
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES ONC(=O)c1cnc(nc1)NC1(CC1)c1ccccc1
Isomeric SMILES ONC(=O)c1cnc(nc1)NC1(CC1)c1ccccc1
InChI InChI=1S/C14H14N4O2/c19-12(18-20)10-8-15-13(16-9-10)17-14(6-7-14)11-4-2-1-3-5-11/h1-5,8-9,20H,6-7H2,(H,18,19)(H,15,16,17)
InChI Key LIIWIMDSZVNYHY-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Synonyms Click here for help
example 73 [WO2012068109A2]
Database Links Click here for help
BindingDB Ligand 139295
CAS Registry No. 1375465-91-0 (source: PubChem)
ChEMBL Ligand CHEMBL3655950
GtoPdb PubChem SID 434122180
PubChem CID 57381425
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