Submission Details
Molecule(s):
CC(C)(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1
O=C(Nc1cncc2ccccc12)C1(c2cccc(Cl)c2)CC1
O=C(CN1CCC=C(Cl)C1)Nc1cncc2ccccc12
O=C(CN1CCC=C(F)C1)Nc1cncc2ccccc12
O=C(Cc1cc(Cl)cs1)Nc1cncc2ccccc12
O=C(Cc1ccc(Cl)s1)Nc1cncc2ccccc12
O=C(Nc1cncc2ccccc12)C1(c2cccc(Cl)c2)COC1
O=C(Cc1cncc2ccccc12)Nc1ccc(Cl)s1
O=C(Cc1cc(Cl)co1)Nc1cncc2ccccc12
Design Rationale:
Activities of compounds MAT-POS-0c8fa4a7-1; VLA-UCB-1dbca3b4-15; ALP-POS-477dc5b7-1 suggest that electronics at 2 and 3 positions (para and meta to Cl) are not that significant and the activity could be improved by restricting the conformations and the position of the aromatic ring plane and/or improving on the C-Cl direction.
Other Notes:
Simplifying the Cl-Aryl moiety can also be useful in future designs as it reduces the molecules to achiral (easier synthesis, no need for racemate/one stereoisomer testing etc).