CUDC-101   Click here for help

GtoPdb Ligand ID: 8894

Synonyms: compound 8 [PMID: 20143778] | CUDC101
Compound class: Synthetic organic
Comment: CUDC-101 is an orally available Phase I compound which is multiacting, inhibiting class I/II histone deacetylases (HDACs) but not the class III sirtuins, and the type I receptor tyrosine kinases EGFR and ERBB2 (HER2) [1]. Targeting two pathogenic pathways simultaneously is one of the strategies being evaluated to overcome problems associated with molecular heterogeneity of tumours and the development of drug resistance.
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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 12
Topological polar surface area 105.6
Molecular weight 434.2
XLogP 3.62
No. Lipinski's rules broken 1
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Canonical SMILES ONC(=O)CCCCCCOc1cc2c(ncnc2cc1OC)Nc1cccc(c1)C#C
Isomeric SMILES ONC(=O)CCCCCCOc1cc2c(ncnc2cc1OC)Nc1cccc(c1)C#C
InChI InChI=1S/C24H26N4O4/c1-3-17-9-8-10-18(13-17)27-24-19-14-22(21(31-2)15-20(19)25-16-26-24)32-12-7-5-4-6-11-23(29)28-30/h1,8-10,13-16,30H,4-7,11-12H2,2H3,(H,28,29)(H,25,26,27)
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Molecular structure representations generated using Open Babel