Submission Details

BAR-COM-5694a99d
Molecule(s):
O=C(Nc1cccnc1)Nc1ccccc1CCN1CC(O)C1

BAR-COM-5694a99d-1

O=C(Nc1cccnc1)Nc1ccccc1CCN1CC(O)C1

3-aminopyridine-like Check Availability on Manifold View
CC(=O)NCCOc1ccccc1NC(=O)Nc1cccnc1

BAR-COM-5694a99d-2

CC(=O)NCCOc1ccccc1NC(=O)Nc1cccnc1

3-aminopyridine-like Check Availability on Manifold View
CC(C)(O)COCc1ccccc1NC(=O)Nc1cccnc1

BAR-COM-5694a99d-3

CC(C)(O)COCc1ccccc1NC(=O)Nc1cccnc1

3-aminopyridine-like Check Availability on Manifold View
CC(C)[C@H](O)CCc1ccccc1NC(=O)Nc1cccnc1

BAR-COM-5694a99d-4

CC(C)[C@H](O)CCc1ccccc1NC(=O)Nc1cccnc1

3-aminopyridine-like Check Availability on Manifold View
O=C(Nc1cccnc1)Nc1ccccc1CCC1(O)CNC1

BAR-COM-5694a99d-5

O=C(Nc1cccnc1)Nc1ccccc1CCC1(O)CNC1

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

R-group enumeration on 3 position to displace unfavorable hydration center

Other Notes:

Watermap+glide. Poses are available- https://drive.google.com/drive/folders/1h-2u-tgSUvPn5tIbdC7QIb0m5vOqXbxp?usp=sharing

Inspired By:
Discussion:

Contributor: Bart lenselink, compchemist - Sun, 22 Mar 2020 12:56:51 +0000