Submission Details
Molecule(s):
AGN-NEW-9315dc74-1
Duplicate of:
AGN-NEW-95323f67-6
Cc1ccnc(F)c1NS(=O)(=O)/C=C/NC(=O)c1cccs1
AGN-NEW-9315dc74-2
Duplicate of:
AGN-NEW-95323f67-3
COc1cnc(CS(=O)(=O)Nc2c(C)ccnc2F)cc1-c1cccs1
AGN-NEW-9315dc74-3
Duplicate of:
AGN-NEW-95323f67-2
Cc1ccnc(F)c1NS(=O)(=O)/C=C/NC(=O)C(C)C
AGN-NEW-9315dc74-4
Duplicate of:
AGN-NEW-95323f67-5
Cc1ccnc(F)c1NS(=O)(=O)/C=C/NC(=O)C1CCCC1
AGN-NEW-9315dc74-5
Duplicate of:
AGN-NEW-95323f67-1
Cc1ccncc1NS(=O)(=O)/C=C/NC(=O)c1cccs1
AGN-NEW-9315dc74-6
Duplicate of:
AGN-NEW-95323f67-4
COc1cc(-c2cccs2)cc(CS(=O)(=O)Nc2c(C)ccnc2F)n1
Design Rationale:
Molecular docking and structure-guided lead optimisation.
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.