Submission Details
Molecule(s):
CN1CCN(C(=O)Cc2c[nH]c3ncccc23)C(CO)C1
CN1CCN(C(=O)Cc2c[nH]c3ncccc23)C(C(=O)O)C1
CNC(=O)C1CN(C)CCN1C(=O)Cc1c[nH]c2ncccc12
CN1CCN(C(=O)Cc2c[nH]c3ncccc23)C(C(N)=O)C1
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 substituents off the piperazine of x1093, which has the potential to form H-bonds with Asparagine141 or glutamine188, either directly or through a water H-bond network.