Submission Details

BRU-LEF-ae0885ba
Molecule(s):
CCNc1ncc(C#N)cc1CN1CCN(C(=O)CCl)CC1

BRU-LEF-ae0885ba-1
Duplicate of:
DAR-DIA-fb20be43-4

CCNc1ncc(C#N)cc1CN1CCN(C(=O)CCl)CC1

Duplicate piperazine-chloroacetamide Assayed Check Availability on Manifold View
Design Rationale:

Xtal structures of non-covalent Mpro-x0305 with covalent Mpro-x0770 show that the aryl rings of these two fragments are almost exactly overlapped. Design is to therefore take the Mpro-x0770 structure and add the substituents found in Mpro-x0305 (switch the phenyl in x0770 to pyridyl to enable facile generation of the NEt

Inspired By:
Discussion:

Contributor: Bruce a Lefker, Lefker Biopharmaconsulting LLC - Tue, 31 Mar 2020 00:41:12 +0000