Submission Details
Molecule(s):
N#Cc1cncc(NC(=O)Nc2cccnc2)c1
Cc1ccncc1NC(=O)Nc1cncc(C#N)c1
N#Cc1cncc(NC(=O)Nc2cccnc2)c1Oc1ccccc1
N#Cc1cncc(NC(=O)Nc2cccnc2)c1Oc1ccc(S(N)(=O)=O)cc1
N#Cc1cncc(NC(=O)Nc2cccnc2)c1Oc1cccc(S(N)(=O)=O)c1
Cc1ccncc1NC(=O)Nc1cncc(C#N)c1Oc1cccc(S(N)(=O)=O)c1
Cc1ccncc1NC(=O)Nc1cncc(C#N)c1Oc1ccccc1
Cc1ccncc1NC(=O)Nc1cncc(C#N)c1Oc1ccc(S(N)(=O)=O)cc1
Design Rationale:
Structure-based design combining: 1) X_0434, 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-709 niclosamide based design series, template scaffold is pyridine variant of e.g. WAR-XCH-eb7.
Other Notes:
Structure-based design combining: 1) X_0434, 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-709 niclosamide based design series, template scaffold is pyridine variant of e.g. CN substituted WAR-XCH-eb7 design series.