4-Amino-7,8-dihydro-1,6-naphthyridin-5(6 H)-ones as Inhaled Phosphodiesterase Type 4 (PDE4) Inhibitors: Structural Biology and Structure-Activity Relationships

J Med Chem. 2018 Mar 22;61(6):2472-2489. doi: 10.1021/acs.jmedchem.7b01751. Epub 2018 Mar 13.

Abstract

Rational design of a novel template of naphthyridinones rapidly led to PDE4 inhibitors with subnanomolar enzymatic potencies. X-ray crystallography confirmed the binding mode of this novel template. We achieved compounds with double-digit picomolar enzymatic potencies through further structure-based design by targeting both the PDE4 enzyme metal-binding pocket and occupying the solvent-filled pocket. A strategy for lung retention and long duration of action based on low aqueous solubility was followed. In vivo efficacies were measured in a rat lung neutrophilia model by suspension microspray and dry powder administration. Suspension microspray of potent compounds showed in vivo efficacy with a clear dose-response. Despite sustained lung levels, dry powder administration performed much less well and without proper dose-response, highlighting clear differences between the two formulations. This indicates a deficiency in the low aqueous solubility strategy for long duration lung efficacy.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Administration, Inhalation
  • Animals
  • Crystallography, X-Ray
  • Dose-Response Relationship, Drug
  • Drug Design
  • Dry Powder Inhalers
  • Lipopolysaccharides / pharmacology
  • Lung / metabolism
  • Male
  • Naphthyridines / administration & dosage
  • Naphthyridines / chemical synthesis*
  • Naphthyridines / pharmacology*
  • Neutrophils / drug effects
  • Phosphodiesterase 4 Inhibitors / administration & dosage
  • Phosphodiesterase 4 Inhibitors / chemical synthesis*
  • Phosphodiesterase 4 Inhibitors / pharmacology*
  • Rats
  • Rats, Sprague-Dawley
  • Structure-Activity Relationship
  • Tumor Necrosis Factor-alpha / blood

Substances

  • Lipopolysaccharides
  • Naphthyridines
  • Phosphodiesterase 4 Inhibitors
  • Tumor Necrosis Factor-alpha