Structural optimization of diphenylpyrimidine scaffold as potent and selective epidermal growth factor receptor inhibitors against L858R/T790M resistance mutation in nonsmall cell lung cancer

Chem Biol Drug Des. 2018 Dec;92(6):1988-1997. doi: 10.1111/cbdd.13370. Epub 2018 Aug 26.

Abstract

A new class of thiodiphenylpyrimidine analogs (Thio-DPPY) were synthesized as potent and selective EGFR T790M inhibitors to overcome gefitinib resistance in nonsmall cell lung cancer (NSCLC). This structural optimization led to the identification of two potent EGFRT790M/L858R inhibitors, 14a and 14e, which possess IC50 values of 27.5 and 9.1 nM, respectively. Moreover, compounds 14a (SI > 36.4) and 14e (SI > 109.9) exhibited high selectivity and low activity against the wild-type EGFR (IC50 > 1,000 nM). In particular, compound 14a also displayed strong potency against EGFRT790M -mutated H1975 cells (IC50 = 0.074 μM), but weak activity toward normal cells HBE (IC50 > 40 μM) and LO-2 (IC50 = 9.891 μM). It is important that compound 14a (SI = 52.6) significantly improved the selectivity against mutant H1975 cells over wild-type A431 cells than rociletinib (SI = 6.0), thus revealing its slight cell cytotoxicity. This study provides a promising Thio-DPPY derivative as enhanced EGFR T790M inhibitor, and also revealed valuable clues for further optimization of DPPY scaffold to overcome NSCLC resistance.

Keywords: EGFR T790M; NSCLC; inhibitors; pyrimidine; resistance.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Acrylamides / chemistry
  • Acrylamides / metabolism
  • Acrylamides / pharmacology
  • Antineoplastic Agents / chemistry
  • Antineoplastic Agents / metabolism
  • Binding Sites
  • Carcinoma, Non-Small-Cell Lung / metabolism
  • Carcinoma, Non-Small-Cell Lung / pathology
  • Cell Line, Tumor
  • Cell Proliferation / drug effects
  • Drug Resistance, Neoplasm / genetics*
  • Drug Screening Assays, Antitumor
  • ErbB Receptors / antagonists & inhibitors*
  • ErbB Receptors / genetics
  • ErbB Receptors / metabolism
  • Humans
  • Lung Neoplasms / metabolism
  • Lung Neoplasms / pathology
  • Molecular Docking Simulation
  • Mutagenesis, Site-Directed
  • Protein Kinase Inhibitors / chemistry*
  • Protein Kinase Inhibitors / metabolism
  • Protein Kinase Inhibitors / pharmacology
  • Protein Structure, Tertiary
  • Pyrimidines / chemistry*
  • Pyrimidines / metabolism
  • Pyrimidines / pharmacology
  • Structure-Activity Relationship

Substances

  • Acrylamides
  • Antineoplastic Agents
  • Protein Kinase Inhibitors
  • Pyrimidines
  • rociletinib
  • ErbB Receptors