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)
1. Buggy JJ, Cao ZA, Bass KE, Verner E, Balasubramanian S, Liu L, Schultz BE, Young PR, Dalrymple SA. (2006)
CRA-024781: a novel synthetic inhibitor of histone deacetylase enzymes with antitumor activity in vitro and in vivo.
Mol Cancer Ther, 5 (5): 1309-17. [PMID:16731764]
2. Liu L, Chen B, Qin S, Li S, He X, Qiu S, Zhao W, Zhao H. (2010)
A novel histone deacetylase inhibitor Chidamide induces apoptosis of human colon cancer cells.
Biochem Biophys Res Commun, 392 (2): 190-5. [PMID:20060381]
3. Mithraprabhu S, Grigoriadis G, Khong T, Spencer A. (2010)
Deactylase inhibition in myeloproliferative neoplasms.
Invest New Drugs, 28 Suppl 1: S50-7. [PMID:21127942]
4. Prebet T, Vey N. (2011)
Vorinostat in acute myeloid leukemia and myelodysplastic syndromes.
Expert Opin Investig Drugs, 20 (2): 287-95. [PMID:21192773]