Submission Details
Molecule(s):
O=C(CC1(Oc2ccccc2)CCCCC1)Nc1cccnc1
NS(=O)(=O)c1ccc(OC2(CC(=O)Nc3cccnc3)CCCCC2)cc1
O=C(CC1(Oc2ccccc2)CCCC1)Nc1cccnc1
NS(=O)(=O)c1cccc(OC2(CC(=O)Nc3cccnc3)CCCC2)c1
CS(=O)(=O)c1ccc(OC2(CC(=O)Nc3cccnc3)CCCC2)cc1
O=C(CC1(Oc2ccccc2)CC1)Nc1cccnc1
NS(=O)(=O)c1cccc(OC2(CC(=O)Nc3cccnc3)CC2)c1
O=C(CC1(Oc2ccccc2)CCC1)Nc1cccnc1
NS(=O)(=O)c1cccc(OC2(CC(=O)Nc3cccnc3)CCC2)c1
NS(=O)(=O)c1ccc(OC2(CC(=O)Nc3cccnc3)CC2)cc1
NS(=O)(=O)c1cccc(OC2(CC(=O)Nc3cccnc3)CCCCC2)c1
Design Rationale:
Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) The (cyclohexyloxy)benzene solution in this design series may: - provide a better conformation and vector into the S3 pocket than the cyclohexyl solution defined in the CHR-SOS-f73 and CHR-SOS-s96 design series - provide a better alignment with the sulphonamide substituted benzene ring of X_0161/X_0195/X_0946 than the (cyclohexyletynyly)benzene solution in CHR-SOS-b30
Other Notes:
Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) The (cyclohexyloxy)benzene solution in this design series may: - provide a better conformation and vector into the S3 pocket than the cyclohexyl solution defined in the CHR-SOS-f73 and CHR-SOS-s96 design series - provide a better alignment with the sulphonamide substituted benzene ring of X_0161/X_0195/X_0946 than the (cyclohexyletynyly)benzene solution in CHR-SOS-b30