Submission Details

Molecule(s):
Cc1ccncc1NS(=O)(=O)/C=C/NC(=O)c1cccs1

AGN-NEW-95323f67-1

Cc1ccncc1NS(=O)(=O)/C=C/NC(=O)c1cccs1

Cc1ccnc(F)c1NS(=O)(=O)/C=C/NC(=O)C(C)C

AGN-NEW-95323f67-2

Cc1ccnc(F)c1NS(=O)(=O)/C=C/NC(=O)C(C)C

COc1cnc(CS(=O)(=O)Nc2c(C)ccnc2F)cc1-c1cccs1

AGN-NEW-95323f67-3

COc1cnc(CS(=O)(=O)Nc2c(C)ccnc2F)cc1-c1cccs1

COc1cc(-c2cccs2)cc(CS(=O)(=O)Nc2c(C)ccnc2F)n1

AGN-NEW-95323f67-4

COc1cc(-c2cccs2)cc(CS(=O)(=O)Nc2c(C)ccnc2F)n1

Cc1ccnc(F)c1NS(=O)(=O)/C=C/NC(=O)C1CCCC1

AGN-NEW-95323f67-5

Cc1ccnc(F)c1NS(=O)(=O)/C=C/NC(=O)C1CCCC1

Cc1ccnc(F)c1NS(=O)(=O)/C=C/NC(=O)c1cccs1

AGN-NEW-95323f67-6

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.

Inspired By:
Download PDB File
Discussion: