Submission Details
Molecule(s):
CC(C(=O)N1CCN(C)CC1)c1c[nH]c2ncccc12
CN1CCN(C(=O)C2(c3c[nH]c4ncccc34)CC2)CC1
CN1CCN(C(=O)C2(c3c[nH]c4ncccc34)CCCCC2)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 substituents off the methylene group alpha to the amide of x1093, which has the potential to access a third binding region.