Structure-Activity Relationship Studies of Orally Active Antimalarial 2,4-Diamino-thienopyrimidines

J Med Chem. 2015 Sep 24;58(18):7572-9. doi: 10.1021/acs.jmedchem.5b01156. Epub 2015 Sep 8.

Abstract

Based on the initial optimization of orally active antimalarial 2,4-diamino-thienopyrimidines and with the help of metabolite identification studies, a second generation of derivatives involving changes at the 2- and 4-positions of the thienopyrimidine core were synthesized. Improvements in the physiochemical properties resulted in the identification of 15a, 17a, 32, and 40 as lead molecules with improved in vivo exposure. Furthermore, analogue 40 exhibited excellent in vivo antimalarial activity when dosed orally at 50 mg/kg once daily for 4 days in the Plasmodium berghei mouse model, which is superior to the activity seen with previously reported compounds, and with a slightly improved hERG profile.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Administration, Oral
  • Animals
  • Antimalarials / chemistry*
  • Antimalarials / pharmacokinetics
  • Antimalarials / pharmacology
  • Crystallography, X-Ray
  • Drug Resistance
  • Ether-A-Go-Go Potassium Channels / physiology
  • Female
  • Humans
  • Malaria / drug therapy
  • Malaria / parasitology
  • Male
  • Mice
  • Mice, Inbred BALB C
  • Microsomes, Liver / metabolism
  • Patch-Clamp Techniques
  • Plasmodium berghei
  • Plasmodium falciparum / drug effects
  • Protein Conformation
  • Pyrimidines / chemistry*
  • Pyrimidines / pharmacokinetics
  • Pyrimidines / pharmacology
  • Solubility
  • Structure-Activity Relationship

Substances

  • Antimalarials
  • Ether-A-Go-Go Potassium Channels
  • Pyrimidines