ChemAIRS accelerated the development of AstraZeneca/Mitsubishi Tanabe’s RXFP1 modulator AZD5462—a relaxin H2 mimetic for heart failure—by predicting synthetic routes, flagging side reactions, and proposing scalable alternatives. Transform your cardiovascular drug discovery with AI-driven retrosynthesis

ChemAIRS, an AI-powered retrosynthesis tool, was employed to explore the synthesis and process development of the tetrahydrobenzoazepine core in BTK inhibitor BIIB091. The software proposed an alternative reductive amination strategy for the final step, diverging from Biogen’s reported biocatalytic transamination approach. Additionally, ChemAIRS optimized conditions for the key ring-forming step and identified potential side reactions that could impact cyclization efficiency, offering valuable insights for reaction optimization.