Submission Details
Molecule(s):
C=CC(=O)N[C@@H](C(=O)Nc1cc(C#N)cnc1NCC)c1cncc(N)c1
C=CC(=O)N[C@@H](C(=O)Nc1cc(C#N)cnc1NCC)c1cc(N)cnc1F
C=CC(=O)N[C@@H](C(=O)Nc1cc(C#N)cnc1NCC)c1c[nH]c2ncccc12
C=CC(=O)N[C@@H](C(=O)Nc1cc(C#N)cnc1NCC)c1c(F)[nH]c2ncccc12
Design Rationale:
I acknowledge a lot of inspiration for these compounds from the London Lab at the Weizmann Institute, submission LON-WEI-b8d. However, I would like to add a few things that I think are quite important. First, the stereocenter needs to be specified as the particular enantiomer shown for each candidate molecule in this submission. Second, I don't think the moieties off the acrylamide warhead are beneficial, at least without 3D structures to support the interactions made by those moieties. And third, the nitrile (or any other substituent superimposing the nitrile from x0305) should be at the meta position.
Other Notes:
I just called out the London Lab for not including 3D structures, then submitted this set of candidates without supporting 3D structures. I note the irony, and will work on adding structures at a later time in the comments.