Synthesis and structure activity relationship studies of benzothieno[3,2-b]furan derivatives as a novel class of IKKbeta inhibitors

Chem Pharm Bull (Tokyo). 2007 Apr;55(4):613-24. doi: 10.1248/cpb.55.613.

Abstract

As a novel class of IKKbeta inhibitors, a series of tricyclic furan derivatives was designed and synthesized based on the structure of known thiophene IKKbeta inhibitors. Among the various fused furan derivatives synthesized, a benzothieno[3,2-b]furan derivative 13a displayed potent inhibitory activity towards IKKbeta in enzymatic and cellular assays. The potent inhibitory activity originates from an intramolecular non-bonded S...O interaction which was confirmed by the X-ray structure of JNK3 with 16k. The introduction of further substituents on the core structure led to the discovery of the 6-alkoxy derivatives, which possessed a comparable IKKbeta inhibitory activity to 13a and an improved metabolic stability. Among these, appropriately lipophilic compounds 16a, h, i, and 13g (log D>2) were found to possess good oral bioavailability.

MeSH terms

  • Enzyme Inhibitors / chemical synthesis*
  • Enzyme Inhibitors / chemistry
  • Enzyme Inhibitors / pharmacology*
  • Furans / chemical synthesis*
  • Furans / chemistry
  • Furans / pharmacology*
  • I-kappa B Kinase / antagonists & inhibitors*
  • Magnetic Resonance Spectroscopy
  • Models, Molecular
  • Structure-Activity Relationship

Substances

  • Enzyme Inhibitors
  • Furans
  • I-kappa B Kinase