Synthesis of newly designed molecules continues to be a serious rate limiting step in drug discovery. To shorten synthetic cycle time means investing only in reactions that are more likely to work throughout the synthetic sequence and that have the least number of steps. Structural diversification, different substitution patterns, unique heterocyclic systems can often adversely impact the crucial step(s) of established synthetic sequences or development of feasible routes. Furthermore, unique arrays of functionalities in novel heterocyclic systems can lead to unexpected reactivities. Retrospective analysis of our collection of interesting and surprising observations with calculation tools showed that we could avoid most of these dead ends and provided insight on how to successfully resolve these synthetic problems. Real-time incorporation of these analytical tools in our route design processes greatly enhances our success rates, reduces cycle times, and improves overall isolated yields of the sequences. This presentation will highlight results from our analysis and leave medicinal chemists with new insights that they can bring back to their own labs.

Reducing cycle time in medicinal chemistry drug discovery

253rd National Meeting (2017)

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