Submission Details
Molecule(s):
CC(=O)OCC1CN(C)CCN1C(=O)Cc1c[nH]c2ncccc12
CN1CCN(C(=O)Cc2c[nH]c3ncccc23)C(COC(=O)c2ccccc2)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 a reactive ester on the piperazine of x1093, which has the potential to transfer a carbonyl group to cysteine145, rendering the site inactive.