Submission Details

FRA-DIA-e29753f2
Molecule(s):
O=C(Nc1cc(=O)[nH]c2ccccc12)C1CCOc2ccc(Cl)cc21

FRA-DIA-e29753f2-1
Duplicate of:
JAG-UCB-c61058a9-45

O=C(Nc1cc(=O)[nH]c2ccccc12)C1CCOc2ccc(Cl)cc21

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

Replace the (metabolically/CYP) risky isoquinoline of front-runner VLA-UCB-1dbca3b4-15 with the "reverse-amide-quinolone", just like in FRA-DIA-0fa076fe-3 and MAR-UCB-f313ec4d-1, to allow the amide oxygen to point down axially into the backbone O/N hole of G166. View here: https://fragalysis.diamond.ac.uk/viewer/react/projects/234/199

Inspired By:
Discussion:

Contributor: Frank von Delft, Diamond Light Source - Thu, 24 Sep 2020 06:06:32 +0000