Submission Details
Molecule(s):
Nc1c(O)cc(S(=O)(=O)N2CCN(C(=O)c3cc4cc(F)ccc4[nH]3)CC2)c2ccccc12
O=C(c1cc2cc(F)ccc2[nH]1)N1CCN(S(=O)(=O)c2ccc(O)c3ncccc23)CC1
Nc1ccc(O)c(C(=O)N2CCN(S(=O)(=O)c3ccc(O)c4ncccc34)CC2)c1
Nc1ccc(O)c(C(=O)N2CCN(S(=O)(=O)c3cc(O)c(N)c4ccccc34)CC2)c1
Design Rationale:
Inspired by the many amide/sulfinamide functionality containing fragments and chloroquine. Performed molecular docking with UCSF Chimera/AutoDock Vina fragment-wise, then combined fragments and docked again. Submitted compounds with the highest docking scores.
Other Notes:
Synthesis of these compounds is pretty straightforward and short, starting from readily accessible compounds. Can help with synthesis schemes if required.