Submission Details
Molecule(s):
CC(=O)Nc1ccc2oc(-c3ccccc3)c(O)c(=O)c2c1
O=C1Nc2c(cc(-c3ccncc3)cc2C(F)(F)F)C1=O
CN1CCN(C(=O)COc2cccc3c2cnn3-c2ccccc2)CC1
O=C1C(=O)N(CCn2nnnc2S(=O)(=O)Cc2ccccc2)c2ccccc21
O=C1Nc2ccccc2C1(c1ccccc1)c1ccccc1O
O=C(O)c1ccc(Cn2cc(Cn3nc(-c4ccccc4)c4ccccc43)nn2)cc1
O=C1N(Cc2cn(Cc3ccccc3)nn2)c2ccccc2C12Oc1ccccc1O2
Design Rationale:
Saw the post on Practical Fragments blog and Fragalysis page, decided to do some docking, using UCSF Chimera/AutoDock Vina. First screened some popular fragments, heterocycles etc, then combined them and docked again. Synthesis for most proposed compounds seems to be fairly straightforward, allowing for lots of variations for lead optimization. Can help with synthesis planning if necessary.