2 replies
Sep '20

pwkenny

Acetylation of the amide nitrogen in the 3-aminopyridine series looks like an interesting idea. This structural modification is likely to weaken the hydrogen bond basicity of the amide carbonyl oxygen that accepts a hydrogen bond from from the backbone amide NH of E166. From my initial assessment using the Cambridge Structural Database (CSD), it looks like the acetyl group of VLA-UCB-50c39ae8-1 will be in the wrong conformation for accepting a hydrogen bond from the backbone NH of G143 (I can share the analysis if this is of interest). This provides support for cyclic analogs such as VLA-UCB-50c39ae8-3.

In general, I would recommend developing these ideas from ADA-UCB-6c2cb422-1 as a starting point rather than VLA-UCB-1dbca3b4-15 given that the modest additional potency of the second compound has been achieved at the cost of additional complexity (chiral center; fused ring) and risk (racemization). The additional rigidity of the spiro structures reduces margins of error for accommodating the chloroaryl substituent in the S2 subsite (this is a molecular complexity argument). As such, I believe that it would be better to synthesize the spiro analogs only after the annulations of the amide have been shown to be beneficial.

Sep '20

pwkenny

This comment links the PET-UNK-abc197b8 submission which is an analog of VLA-UCB-50c39ae8-3.