abexinostat   Click here for help

GtoPdb Ligand ID: 8366

Synonyms: CRA-024781 | CRA-24781 | PCI-24781
Compound class: Synthetic organic
Comment: Abexinostat is an investigational inhibitor of histone deacetylase enzymes (HDACs), with antitumour activity [1].
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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 10
Topological polar surface area 104.04
Molecular weight 397.16
XLogP 1.88
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES ONC(=O)c1ccc(cc1)OCCNC(=O)c1oc2c(c1CN(C)C)cccc2
Isomeric SMILES ONC(=O)c1ccc(cc1)OCCNC(=O)c1oc2c(c1CN(C)C)cccc2
InChI InChI=1S/C21H23N3O5/c1-24(2)13-17-16-5-3-4-6-18(16)29-19(17)21(26)22-11-12-28-15-9-7-14(8-10-15)20(25)23-27/h3-10,27H,11-13H2,1-2H3,(H,22,26)(H,23,25)
InChI Key MAUCONCHVWBMHK-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-(dimethylaminomethyl)-N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide
International Nonproprietary Names Click here for help
INN number INN
9422 abexinostat
Synonyms Click here for help
CRA-024781 | CRA-24781 | PCI-24781
Database Links Click here for help
CAS Registry No. 783355-60-2
ChEMBL Ligand CHEMBL2103863
GtoPdb PubChem SID 252166578
PubChem CID 11749858
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