Submission Details
Molecule(s):
CC(C)(C)c1ccc(N(C(=O)NCC#N)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1
Design Rationale:
Add a nitrile covalent warhead to Ugi series. Nitrile warhead has been validated as cysteine warhead in cathepsin K cysteine protease. Docking done in Schrodinger.
Other Notes:
Cyclopropyl nitrile design is what has been used for catK. Simple nitrile may be synthetically more accessible to test hypothesis.