Submission Details

Design Rationale:

This molecule family is the result of combining MxPro-0395 and MxPro-0397 - more specifically, the parts that were closest to areas in the active site that other compounds would be present in (such as around Cysteine 145). Though the original molecule had F, the other two came around with how difficult it is to add F to an organic compound due to how insanely reactive it is.

Other Notes:

Personally, I would try to replace F with Cl or Br, given how insanely reactive, and thus difficult to attach to an organic compound, F is. Still, this compound family is within Lipinsky's rule of five, with the F compound having 2 H-bond donors, 5 H-bond acceptors, a molecular weight of 259.32 Da, and LogP of 0.86. The F compound was analyzed using SwissDock, and, when docked to Cysteine 145, G = -6.05 kcal/mol.