Chiral resolution and pharmacological characterization of the enantiomers of the Hsp90 inhibitor 2-amino-7-[4-fluoro-2-(3-pyridyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one oxime

ChemMedChem. 2014 Jul;9(7):1574-85. doi: 10.1002/cmdc.201400037. Epub 2014 Apr 17.

Abstract

Heat-shock protein 90 (Hsp90) is a molecular chaperone involved in the stabilization of key oncogenic signaling proteins, and therefore, inhibition of Hsp90 represents a new strategy in cancer therapy. 2-Amino-7-[4-fluoro-2-(3-pyridyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one oxime is a racemic Hsp90 inhibitor that targets the N-terminal adenosine triphosphatase site. We developed a method to resolve the enantiomers and evaluated their inhibitory activity on Hsp90 and the consequent antitumor effects. The (S) stereoisomer emerged as a potent Hsp90 inhibitor in biochemical and cellular assays. In addition, this enantiomer exhibited high oral bioavailability in mice and excellent antitumor activity in two different human cancer xenograft models.

Keywords: Hsp90; antitumor agents; chiral resolution; enantiomers; oximes.

MeSH terms

  • Animals
  • Antineoplastic Agents / chemistry*
  • Antineoplastic Agents / pharmacology
  • Antineoplastic Agents / therapeutic use
  • Binding Sites
  • Cell Line, Tumor
  • Female
  • HCT116 Cells
  • HSP90 Heat-Shock Proteins / antagonists & inhibitors*
  • HSP90 Heat-Shock Proteins / metabolism
  • Humans
  • Mice
  • Mice, Nude
  • Microsomes / metabolism
  • Molecular Docking Simulation
  • Neoplasms / drug therapy
  • Oximes / chemistry*
  • Oximes / pharmacology
  • Oximes / therapeutic use
  • Protein Binding / drug effects
  • Protein Structure, Tertiary
  • Quinazolinones / chemistry*
  • Stereoisomerism
  • Xenograft Model Antitumor Assays

Substances

  • Antineoplastic Agents
  • HSP90 Heat-Shock Proteins
  • Oximes
  • Quinazolinones