Submission Details
Molecule(s):
Nc1cnc(F)c(NC(=O)Nc2ccccc2)c1
CNc1cnc(F)c(NC(=O)Nc2ccccc2)c1
CN(C)c1cnc(F)c(NC(=O)Nc2ccccc2)c1
O=C(Nc1ccccc1)Nc1c(F)ncc2ncccc12
O=C(Nc1ccccc1)Nc1c(F)ncn2nccc12
O=C(Nc1ccccc1)Nc1c(F)ncc2nccn12
O=C(Nc1ccccc1)Nc1c(F)ncc2nccnc12
CNc1cnc(F)c(NC(=O)CC2CCCCC2)c1
CN(C)c1cnc(F)c(NC(=O)CC2CCCCC2)c1
O=C(CC1CCCCC1)Nc1c(F)ncc2ncccc12
O=C(CC1CCCCC1)Nc1c(F)ncc2[nH]ccc12
O=C(CC1CCCCC1)Nc1c(F)ncn2nccc12
O=C(CC1CCCCC1)Nc1c(F)ncc2nccn12
O=C(CC1CCCCC1)Nc1c(F)ncc2[nH]ncc12
O=C(CC1CCCCC1)Nc1c(F)ncc2nccnc12
O=C(CC1CCCCC1)Nc1c(F)ncc2ncncc12
O=C(Nc1ccccc1)Nc1c(F)ncc2[nH]ccc12
O=C(Nc1ccccc1)Nc1c(F)ncc2[nH]ncc12
O=C(Nc1ccccc1)Nc1c(F)ncc2[nH]cnc12
O=C(CC1CCCCC1)Nc1c(F)ncc2[nH]cnc12
Nc1cnc(F)c(NC(=O)CC2CCCCC2)c1
O=C(Nc1ccccc1)Nc1c(F)ncc2ncncc12
Design Rationale:
This submission is an extension of my previous submission: SID-ELM-258. The candidates proposed in this submission are fluoro- substituted compounds from that batch such that the fluoro- substituent can interact with the HIS164 backbone carbonyl (see attached pdb). There is enough room in the binding pocket to accommodate larger substituents off the ring. One question is whether or not there is room enough to accommodate chloro- substituents. I will address this question in another submission.