trans-3,4-Disubstituted pyrrolidines as inhibitors of the human aspartyl protease renin. Part II: prime site exploration using an oxygen linker

Bioorg Med Chem Lett. 2015 Apr 15;25(8):1787-1791. doi: 10.1016/j.bmcl.2015.02.040. Epub 2015 Feb 23.

Abstract

Inhibition of the aspartyl protease renin is considered as an efficient approach for treating hypertension. Lately, we described the discovery of a novel class of direct renin inhibitors which comprised a pyrrolidine scaffold (e.g., 2). Based on the X-ray structure of the lead compound 2 bound to renin we predicted that optimization of binding interactions to the prime site could offer an opportunity to further expand the scope of this chemotype. Pyrrolidine-based inhibitors were synthesized in which the prime site moieties are linked to the pyrrolidine core through an oxygen atom, resulting in an ether or a carbamate linker subseries. Especially the carbamate derivatives showed a pronounced increase in in vitro potency compared to 2. Here we report the structure-activity relationship of both subclasses and demonstrate blood pressure lowering effects for an advanced prototype in a hypertensive double-transgenic rat model after oral dosing.

Keywords: Direct renin inhibitor; In vivo potency; Pyrrolidine; Structure guided drug design.

MeSH terms

  • Animals
  • Aspartic Acid Proteases / antagonists & inhibitors*
  • Aspartic Acid Proteases / metabolism
  • Binding Sites
  • Crystallography, X-Ray
  • Disease Models, Animal
  • Humans
  • Hydrogen Bonding
  • Hypertension / drug therapy
  • Isomerism
  • Molecular Dynamics Simulation
  • Oxygen / chemistry
  • Protease Inhibitors / chemistry*
  • Protease Inhibitors / metabolism
  • Protease Inhibitors / therapeutic use
  • Protein Binding
  • Protein Structure, Tertiary
  • Pyrrolidines / chemical synthesis
  • Pyrrolidines / chemistry*
  • Pyrrolidines / metabolism
  • Rats
  • Rats, Sprague-Dawley
  • Renin / antagonists & inhibitors*
  • Renin / metabolism
  • Structure-Activity Relationship

Substances

  • Protease Inhibitors
  • Pyrrolidines
  • Aspartic Acid Proteases
  • Renin
  • pyrrolidine
  • Oxygen