Submission Details

BRU-THA-01b12488
Molecule(s):
C[C@@H]1COc2ccc(Cl)cc2[C@H]1C(=O)Nc1cncc2ccccc12

BRU-THA-01b12488-1
Duplicate of:
MAT-POS-8a69d52e-6

C[C@@H]1COc2ccc(Cl)cc2[C@H]1C(=O)Nc1cncc2ccccc12

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

add methyl group to strongly favor the known bioactive conformation of VLA-UCB-1dbca3b4-15, one of the most interesting molecules profiled to date. 1,2 trans substitution on such rings strongly favors diaxial conformations. structure drawn defines relative stereochem, but should not be taken to imply the absolute stereochemistry as I believe we would initially make this as a racemic mixture

Other Notes:

key question is whether the additional methyl group will be tolerated in the active site. Hopefully someone can do a quick dock to confirm

Inspired By:
Discussion:

Contributor: Bruce Lefker, ThamesPharmaPartners - Sat, 19 Sep 2020 16:32:00 +0000