Submission Details
Molecule(s):
CC(=O)OCC(C(=O)N1CCN(C)CC1)c1c[nH]c2ncccc12
CN1CCN(C(=O)C(COC(=O)c2ccccc2)c2c[nH]c3ncccc23)CC1
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 off the methylene group alpha to the amide of x1093, which has the potential to transfer a carbonyl group to cysteine145, rendering the site inactive.