Submission Details
Molecule(s):
O=C(Nc1cncc2ccccc12)N(OCC1CCCCC1)c1cccc(Cl)c1
Design Rationale:
EDJ-MED-c314995a-1 appears to bind as a relatively unstable conformation (from examination of crystal structure X10236 for analog JOR-UNI-2fc98d0b-12). Substitution of oxygen for methylene is likely to stabilize the bound conformation.
Other Notes:
While I believe that the cyclohexyl group can (and must) be improved upon, I recommend first synthesizing this compound, which forms a matched molecular pair with EDJ-MED-c314995a-1, so that the effect on potency for the [C(=O)NCH2CH2->C(=O)NOCH2] structural transformation can be accurately assessed. I'll provide analysis of Cambridge Structural Database (CSD) in support of this design by replying to this submission.