1,2,3-Triazole-containing uracil derivatives with excellent pharmacokinetics as a novel class of potent human deoxyuridine triphosphatase inhibitors

J Med Chem. 2012 Jul 26;55(14):6427-37. doi: 10.1021/jm3004174. Epub 2012 Jul 3.

Abstract

Deoxyuridine triphosphatase (dUTPase) has emerged as a potential target for drug development as a 5-fluorouracil-based combination chemotherapy. We describe the design and synthesis of a novel class of human dUTPase inhibitors, 1,2,3-triazole-containing uracil derivatives. Compound 45a, which possesses 1,5-disubstituted 1,2,3-triazole moiety that mimics the amide bond of tert-amide-containing inhibitor 6b locked in a cis conformation showed potent inhibitory activity, and its structure-activity relationship studies led us to the discovery of highly potent inhibitors 48c and 50c (IC(50) = ~0.029 μM). These derivatives dramatically enhanced the growth inhibition activity of 5-fluoro-2'-deoxyuridine against HeLa S3 cells in vitro (EC(50) = ~0.05 μM). In addition, compound 50c exhibited a markedly improved pharmacokinetic profile as a result of the introduction of a benzylic hydroxy group and significantly enhanced the antitumor activity of 5-fluorouracil against human breast cancer MX-1 xenograft model in mice. These data indicate that 50c is a promising candidate for combination cancer chemotherapies with TS inhibitors.

MeSH terms

  • Amides / chemistry
  • Animals
  • Cell Proliferation / drug effects
  • Drug Design
  • Drug Stability
  • Enzyme Inhibitors / chemistry
  • Enzyme Inhibitors / metabolism
  • Enzyme Inhibitors / pharmacokinetics*
  • Enzyme Inhibitors / pharmacology*
  • HeLa Cells
  • Humans
  • Inhibitory Concentration 50
  • Male
  • Mice
  • Pyrophosphatases / antagonists & inhibitors*
  • Thymidylate Synthase / antagonists & inhibitors
  • Triazoles / chemistry
  • Triazoles / metabolism
  • Triazoles / pharmacokinetics*
  • Triazoles / pharmacology*
  • Uracil / chemistry*

Substances

  • Amides
  • Enzyme Inhibitors
  • Triazoles
  • Uracil
  • Thymidylate Synthase
  • Pyrophosphatases
  • dUTP pyrophosphatase