H8-A5 [423731-10-6]

MedChem Express

H8-A5 [423731-10-6]

5

423731-10-6

Research Use Only

C14H9F3N2O2S

326.29

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 microM). 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.

O=C(C(F)(F)F)C1=CC=C(CSC2=NC3=C(N2)C=CC=C3)O1

12352200