Submission: PET-UNK-29afea89

PET-UNK-29afea89

Molecule(s):

PET-UNK-29afea89-1

C#C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

3-aminopyridine-like Check Availability on Manifold View

PET-UNK-29afea89-2

CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

3-aminopyridine-like Assayed Check Availability on Manifold View

Design Rationale:

These designs are for two linker prototypes that might be used to provide access the S1' subsite from the C4 (chiral center) of the dihydrobenzopyran of MAT-POS-b3e365b9-1. If a compounds with the linker prototype is significantly less potent than the parent compound then the linker can eliminated (in computer-speak, the decision tree is pruned) and synthetic resource can be focused more productively. The alkyne linker is of particular interest because rotation around the carbon-carbon triple bond is essentially free and the linked group can 'find' the best contacts with the protein without having to 'worry' about constraints imposed by torsional preferences.

Other Notes:

I'm guessing that these designs would be synthesized as racemates which may well provide the required information (even for a racemate, a large reduction in potency relative to parent compound would eliminate the linker from consideration) without the need to resolve the enantiomers.