Structure-efficiency relationship of [1,2,4]triazol-3-ylamines as novel nicotinamide isosteres that inhibit tankyrases

J Med Chem. 2013 Sep 12;56(17):7049-59. doi: 10.1021/jm400826j. Epub 2013 Aug 14.

Abstract

Tankyrases 1 and 2 are members of the poly(ADP-ribose) polymerase (PARP) family of enzymes that modulate Wnt pathway signaling. While amide- and lactam-based nicotinamide mimetics that inhibit tankyrase activity, such as XAV939, are well-known, herein we report the discovery and evaluation of a novel nicotinamide isostere that demonstrates selectivity over other PARP family members. We demonstrate the utilization of lipophilic efficiency-based structure-efficiency relationships (SER) to rapidly drive the evaluation of this series. These efforts led to a series of selective, cell-active compounds with solubility, physicochemical, and in vitro properties suitable for further optimization.

MeSH terms

  • Amines / chemistry
  • Amines / pharmacology*
  • Animals
  • Enzyme-Linked Immunosorbent Assay
  • Male
  • Rats
  • Rats, Sprague-Dawley
  • Structure-Activity Relationship
  • Tankyrases / antagonists & inhibitors*
  • Triazoles / chemistry
  • Triazoles / pharmacology*

Substances

  • Amines
  • Triazoles
  • Tankyrases