Submission Details
Molecule(s):
Cc1ccncc1NC(=O)[C@H](CNS(C)(=O)=O)c1ccccc1
CS(=O)(=O)NC[C@@H](C(=O)N1CCc2ccncc21)c1ccccc1
CS(=O)(=O)NC[C@@H](C(=O)N1CCCc2ccncc21)c1ccccc1
CS(=O)(=O)NC[C@@H](C(=O)N1CCOc2ccncc21)c1ccccc1
Cc1ccncc1NC(=O)[C@H](CNS(C)(=O)=O)c1ccc(F)cc1
CS(=O)(=O)NC[C@@H](C(=O)N1CCc2ccncc21)c1ccc(F)cc1
CS(=O)(=O)NC[C@@H](C(=O)N1CCCc2ccncc21)c1ccc(F)cc1
CS(=O)(=O)NC[C@@H](C(=O)N1CCOc2ccncc21)c1ccc(F)cc1
Cc1ccncc1NC(=O)[C@H](CNS(C)(=O)=O)c1ccc(Cl)cc1
CS(=O)(=O)NC[C@@H](C(=O)N1CCc2ccncc21)c1ccc(Cl)cc1
CS(=O)(=O)NC[C@@H](C(=O)N1CCCc2ccncc21)c1ccc(Cl)cc1
CS(=O)(=O)NC[C@@H](C(=O)N1CCOc2ccncc21)c1ccc(Cl)cc1
COc1ccc([C@@H](CNS(C)(=O)=O)C(=O)Nc2cnccc2C)cc1
COc1ccc([C@@H](CNS(C)(=O)=O)C(=O)N2CCc3ccncc32)cc1
COc1ccc([C@@H](CNS(C)(=O)=O)C(=O)N2CCCc3ccncc32)cc1
COc1ccc([C@@H](CNS(C)(=O)=O)C(=O)N2CCOc3ccncc32)cc1
Cc1ccncc1NC(=O)[C@H](CNS(C)(=O)=O)c1cccs1
CS(=O)(=O)NC[C@@H](C(=O)N1CCc2ccncc21)c1cccs1
CS(=O)(=O)NC[C@@H](C(=O)N1CCCc2ccncc21)c1cccs1
CS(=O)(=O)NC[C@@H](C(=O)N1CCOc2ccncc21)c1cccs1
Design Rationale:
Combination of fragments x0072 and x0107. Linking the methyl and amino groups of the 3-amino-4-methylpyridine as a 5- or 6-membered ring removes a rotational bond. Fragment x0104 has a fluorophenyl group which merges well with the phenyl group of x0072, hence analogues containing hydrogen bond acceptors are included. Likewise x1418 has a thiophene group which merges well with the phenyl of x0072 so these analogues are also suggested.
Other Notes:
The molecules would be simple to synthesise. Starting with the relevant 3-amino-2-arylpropanoic acid, sulfonamide formation and amide formation with the relevant amine is all that is required. All the relevant building blocks are stocked by Enamine.