Submission Details
Molecule(s):
CC1CN(C)CCN1C(=O)Cc1c[nH]c2ncccc12
CCC1CN(C)CCN1C(=O)Cc1c[nH]c2ncccc12
Design Rationale:
These compounds are analogues of x1093. What is desirable about this molecule is that it is able to occupy the only deep binding pocket (containing tyrosine54) with the N-methyl piperazine moiety and, at the same time, with its pyrrolopyridine moiety, occupy the binding pocket containing cysteine145 and histidine162. This anchorage allows the introduction of simple alkyl substituents off the piperazine to access the pocket containing methionine164 and benefit from this further hydrophobic interaction.