Optimization of a Series of 2,3-Dihydrobenzofurans as Highly Potent, Second Bromodomain (BD2)-Selective, Bromo and Extra-Terminal Domain (BET) Inhibitors

J Med Chem. 2021 Aug 12;64(15):10711-10741. doi: 10.1021/acs.jmedchem.1c00344. Epub 2021 Jul 14.

Abstract

Herein, a series of 2,3-dihydrobenzofurans have been developed as highly potent bromo and extra-terminal domain (BET) inhibitors with 1000-fold selectivity for the second bromodomain (BD2) over the first bromodomain (BD1). Investment in the development of two orthogonal synthetic routes delivered inhibitors that were potent and selective but had raised in vitro clearance and suboptimal solubility. Insertion of a quaternary center into the 2,3-dihydrobenzofuran core blocked a key site of metabolism and improved the solubility. This led to the development of inhibitor 71 (GSK852): a potent, 1000-fold-selective, highly soluble compound with good in vivo rat and dog pharmacokinetics.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Benzofurans / chemical synthesis
  • Benzofurans / chemistry
  • Benzofurans / pharmacology*
  • Dose-Response Relationship, Drug
  • Humans
  • Molecular Structure
  • Proteins / antagonists & inhibitors*
  • Proteins / metabolism
  • Solubility
  • Structure-Activity Relationship

Substances

  • Benzofurans
  • Proteins
  • bromodomain and extra-terminal domain protein, human
  • coumaran