Submission Details

NIC-BIO-25446079
Molecule(s):
O=C(Cc1c[nH]c2ncccc12)NC1CCNCC1

NIC-BIO-25446079-1

O=C(Cc1c[nH]c2ncccc12)NC1CCNCC1

3-aminopyridine-like Check Availability on Manifold View
NC1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1

NIC-BIO-25446079-2

NC1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1

CN1CCC(NC(=O)Cc2c[nH]c3ncccc23)CC1

NIC-BIO-25446079-3

CN1CCC(NC(=O)Cc2c[nH]c3ncccc23)CC1

3-aminopyridine-like Check Availability on Manifold View
CNC1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1

NIC-BIO-25446079-4

CNC1CCN(C(=O)Cc2c[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. The amino piperidine is longer than the piperazine, allowing for potential H-bonding to tyrosine54.

Inspired By:
Discussion:

Contributor: nicholas kindon, Aimie Garces, Eleonora Comeo, Biodiscovery Institute, University of Nottingham - Thu, 23 Apr 2020 13:55:16 +0000