Submission Details
Molecule(s):
CNC(=O)NCC1C(CCl)CC2CN(S(=O)(=O)c3cc(C)c(C(=O)OC)cc3C)CCC21
Design Rationale:
This design is focused on merging a covalent hit (Mpro-x1336), with two non-covalent binders (Mpro-x0161, Mpro-x0540) - one on each side. The resulting complex molecular geometry resembles large parts of the structure of the catalytic pocket of 3CL-pro. If successful this kind of inhibitor - i.e. covalent with non-covalent entrance guides - can display high potency, precise accuracy and a long duration of action. Please regard this as my entry for the fast track of round 2.