Computer-aided retrosynthesis planning for greener and optimal synthesis of an active pharmaceutical ingredient [Extended abstract]

In this study, the state-of-the-art computer-aided retrosynthesis (CAR) tools were used to develop a synthesis protocol for a helicase primase inhibitor active pharmaceutical ingredient (API). The proposed CAR plan resulted in a 7-step synthetic pathway, with most steps showing good yields except for a challenging sulfoximine reaction. The main objective is to identify effective and feasible synthetic roots while considering greener recipes, operating conditions, and process designs. The proposed methods provide impactful opportunities to improve the CAR outputs leading to more systematic identification of greener and more efficient synthesis roots for existing and future API.