Submission Details
Molecule(s):
Cc1ccncc1NC(=O)NC1(Oc2ccccc2)CCCCC1
Cc1ccncc1NC(=O)NC1(Oc2cccc(S(N)(=O)=O)c2)CCCCC1
Cc1ccncc1NC(=O)NC1(Oc2ccc(S(N)(=O)=O)cc2)CCCCC1
Cc1ccncc1NC(=O)NC1(Oc2ccccc2)CCCC1
Cc1ccncc1NC(=O)NC1(Oc2cccc(S(N)(=O)=O)c2)CCCC1
Cc1ccncc1NC(=O)NC1(Oc2ccc(S(C)(=O)=O)cc2)CCCC1
Cc1ccncc1NC(=O)NC1(Oc2ccccc2)CCC1
Cc1ccncc1NC(=O)NC1(Oc2cccc(S(N)(=O)=O)c2)CCC1
Cc1ccncc1NC(=O)NC1(Oc2ccc(S(N)(=O)=O)cc2)CCC1
Cc1ccncc1NC(=O)NC1(Oc2ccccc2)CC1
Cc1ccncc1NC(=O)NC1(Oc2cccc(S(N)(=O)=O)c2)CC1
Cc1ccncc1NC(=O)NC1(Oc2ccc(S(N)(=O)=O)cc2)CC1
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) Urea variant of CHR-SOS-70e design series. 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) Urea variant of CHR-SOS-70e design series. 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