Submission Details
Molecule(s):
C[C@@H]1C[C@@H](C(=O)Nc2nncn2C2CC2)c2cc(Cl)ccc2O1
Design Rationale:
Analogue of most potent non-covalent hit. Methyl substitution will stabilise the active conformation which has the amide axial. Analysis of the structure shows that the position for methylation is solvent accessible to substitution should be tolerated.