Submission Details
Molecule(s):
CC(C)[C@H](O)C(=O)NCCc1c[nH]c2ccc(F)cc12
O=C(NCCc1c[nH]c2ccc(F)cc12)[C@@H]1CCCN1
CC(=O)NCCc1c[nH]c2c(NS(=O)(=O)c3ccccc3)cc(F)cc12
CN1CCC[C@H]1C(=O)NCCc1c[nH]c2ccc(F)cc12
CC(=O)NCCc1c[nH]c2c(OCc3ccccc3)cc(F)cc12
CC(=O)NCCc1c[nH]c2c(C(=O)N3CCN(C(=O)CCl)CC3)cc(F)cc12
CC(=O)NCCc1c[nH]c2c(CNC(=O)Cc3c[nH]c4ncccc34)cc(F)cc12
NCCC(=O)NCCc1c[nH]c2ccc(F)cc12
Design Rationale:
Compounds designed by eye using Fragalysis. Used fragment X0104 and several tryptamine-based designs with the best docking scores as inspiration to improve the fragment by adding new interactions in sub-pockets.