01 Jun A case study of the MassChemsite Reaction Tracking workflow: detecting and identifying byproducts during PROTAC synthesis

Laura Goracci1; Elisabeth Ortega-Carrasco2; Ismael Zamora2,3; Fabien Fontaine2; Jenny Desantis1

1Department of Chemistry, Biology, and Biotechnology, University of Perugia, Perugia, Italy;

2Lead Molecular Design S.L., Sant Cugat de Valles, Spain; 3Molecular Discovery, Ltd., Borehamwood, United Kingdom

 

PROTACs are heterobifunctional small molecules composed of a ligand for a protein of interest (POI) and an E3 ligase recruiter connected through a linker.1 Instead of inhibiting the protein functions, PROTACs promote the formation of a ternary complex with POI and E3 ligase, inducing POI poly-ubiquitylation and its successive proteasomal-dependent degradation.

This appealing technology has already attracted great attention from both academia and industry, and the optimization of PROTACs’ synthetic  procedures is now needed. As an example, to automatically find byproducts formed during the synthesis of PROTAC, in this poster we will present the use of the Reaction Tracking workflow included in MassChemsite (Molecular Discovery Ltd, Borehamwood, Hertfordshire, UK). This workflow is designed for untargeted multicomponent reactions.