423731-10-6
Chemical Structure
H8-A5
- CAS No.: 423731-10-6
- Formula:C14H9F3N2O2S
- Molecular Weight:326.29
IUPAC Name: 1-(5-(((1H-benzo[d]imidazol-2-yl)thio)methyl)furan-2-yl)-2,2,2-trifluoroethan-1-one
InChIKey: LJIAJZCOCKLBGW-UHFFFAOYSA-N
SMILES: O=C(C(F)(F)F)C1=CC=C(CSC2=NC3=C(N2)C=CC=C3)O1
Biological Activity: H8-A5 is a novel human histone deacetylase 8 (HDAC8) inhibitor. A highly specific ZBG-based pharmacophore model was developed by incorporating a custom zinc-binding group (ZBG) feature. Pharmacophore-based virtual screening identified three novel HDAC8 inhibitors with low micromolar IC50 values (1.8-1.9 μM). Further studies showed that H8-A5 was more selective for HDAC8 than HDAC1/4 and exhibited antiproliferative activity in MDA-MB-231 cancer cells. Molecular docking and molecular dynamics studies showed that H8-A5 could bind to HDAC8, providing a good starting point for the development of HDAC8 inhibitors for cancer treatment.
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H8-A5 | H8-A5 is a novel human histone deacetylase 8 (HDAC8) inhibitor. A highly specific ZBG-based pharmacophore model was developed by incorporating a custom zinc-binding group (ZBG) feature. Pharmacophore-based virtual screening identified three novel HDAC8 inhibitors with low micromolar IC50 values (1.8-1.9 μM). Further studies showed that H8-A5 was more selective for HDAC8 than HDAC1/4 and exhibited antiproliferative activity in MDA-MB-231 cancer cells. Molecular docking and molecular dynamics studies showed that H8-A5 could bind to HDAC8, providing a good starting point for the development of HDAC8 inhibitors for cancer treatment. | |||||||||||||||||||||
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Keywords
