Topic automatically created for discussing the designs at:
https://covid.postera.ai/covid/submissions/MAT-POS-6344a35d
Hi Matt @mc-robinson I’ve taken a look at the crystal structure ( x11642) for MAT-POS-6344a35d-1. The torsion about the bond between C2 of pyridine and the linking oxygen looks strained (the ‘other’ carbon attached to this oxygen tends to eclipse the pyridine nitrogen as seen in the BULFAS CSD structure). Moving the nitrogen away from the linking oxygen (as in ERI-UCB-ce40166b-8) will relieve much of the torsional strain and, all other things being equal, should translate to increased potency. I have posted some SAR analysis that may also be relevant.
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