Submission Details
Molecule(s):
Cc1ccncc1NS(=O)(=O)/C=C/NC(=O)c1cccs1
Cc1ccnc(F)c1NS(=O)(=O)/C=C/NC(=O)C(C)C
COc1cnc(CS(=O)(=O)Nc2c(C)ccnc2F)cc1-c1cccs1
COc1cc(-c2cccs2)cc(CS(=O)(=O)Nc2c(C)ccnc2F)n1
Cc1ccnc(F)c1NS(=O)(=O)/C=C/NC(=O)C1CCCC1
Cc1ccnc(F)c1NS(=O)(=O)/C=C/NC(=O)c1cccs1
Design Rationale:
Molecular docking
Other Notes:
Rationale: AYZ series: Starting structure of the fragment (X0434) has been uploaded to iterative lead optimisation software (SeeSAR) to (i) optimise the predicted binding affinity, and (b) convert it into the covalent compound targeting C145 thiol. A small series with predicted binding affinity in mid nM range has been developed.