Submission Details
Molecule(s):
Cc1nc(-c2c(C#N)n(-c3cccnc3)c(=O)n2-c2cccc(F)c2)co1
Design Rationale:
Cyclization to rigidify initial fragment hit and add exit vector to install nitrile and form hydrogen bond with backbone. Methyloxazole to fill pocket. CF3 could be used instead of CH3, but might complicate synthesis. Fluorination of phenyl ring to address amide bond. Molecule was devised and docked with a trial version of SeeSAR. Attached please find a superposition of the docking pose with the highest ranking with original structure Mpro-x0434.
Other Notes:
SMILES for CF3 derivative: O=C1N(C2=CC=CC(F)=C2)C(C3=COC(C(F)(F)F)=N3)=C(C#N)N1C4=CN=CC=C4