Submission Details
Molecule(s):
C=CN(c1cnccc1C)[C@@H](O)[C@@H](C)C1CN=Cc2cc(OC)ccc21
O=C(/C=C\C1C=CC(N2CCCOCC2)CN1)c1ccncc1
Design Rationale:
I examined the protease in chimera along with the non-covalent and covalent hits in the active site. Surfaces were made for all hits and the the interactions with the pocket was examined. Further, the hits that by eye, and interactions, resembled at core quinine. Using quinine as a template and the structures of the hits, I developed these two structures and then examined their surfaces and stereochemistry in relationship to the active site pocket and was happy with the fit. Further, I followed Lipinski's rule. One of the structures has a LogP of 1.4392