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
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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)
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
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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UniChem Compound Search for chemical match using the InChIKey MAUCONCHVWBMHK-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey MAUCONCHVWBMHK-UHFFFAOYSA-N