Submission Details
Molecule(s):
C[C@@H]1CN(C2CNc3cc(F)ccc32)CCN1C(=O)CCl
Design Rationale:
Contains the piperazine ring and 2-chloroethanone that are a signature of this inhibitory compounds. I was inspired by a similar compound with a heterocyclic sulfur based ring. I decided to change the heteroatom in the ring to a nitrogen to increase stability. I also added a benzene group in order to make the molecule more planar and help create a larger hydrophobic pocket.