Submission Details

MIC-UNK-df9dcda8
Molecule(s):
CS(=O)(=O)Nc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MIC-UNK-df9dcda8-1

CS(=O)(=O)Nc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

3-aminopyridine-like Check Availability on Manifold View
CN(c1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12)S(C)(=O)=O

MIC-UNK-df9dcda8-2

CN(c1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12)S(C)(=O)=O

3-aminopyridine-like Check Availability on Manifold View
NC(=O)Nc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MIC-UNK-df9dcda8-3

NC(=O)Nc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

3-aminopyridine-like Check Availability on Manifold View
COC(=O)Nc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MIC-UNK-df9dcda8-4

COC(=O)Nc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

3-aminopyridine-like Check Availability on Manifold View
Design Rationale:

In MAT-POS-4223bc15-2, there's hydrogen bond between Gln189 (amide NH2) and sulfone oxygen. If there's appropriately placed hydrogen bond donor, another hydrogen bond could form (to amide oxygen), and I suspect compound 1 to be most likely to do so

Discussion:

Contributor: Michal K - Sun, 06 Jun 2021 23:00:37 +0000