Submission Details

PET-UNK-3e354a91
Molecule(s):
N#C[C@H]1CC[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-3e354a91-1

N#C[C@H]1CC[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

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

Occupy S1 and S2 subsites while presenting a nitrile warhead to the catalytic cysteine

Other Notes:

This design replaces the cyclopropyltriazole of PET-UNK-67cd1298-1 with isoquinoline (the inconsistent assay results for JAG-UCB-a3ef7265-20 may be due to the cyclopropyltriazole). The structure can be regarded as a hybrid of PET-UNK-bbe8d7ff-2, PET-UNK-c9c1e0d8-3 and ADA-UCB-6c2cb422.

Discussion:

Contributor: Peter Kenny - Tue, 28 Jul 2020 15:40:39 +0000