Submission Details

STE-UNK-13e151dd
Molecule(s):
CNC(=O)Cc1c(C)cccc1CN1CCN(C(=O)CCl)CC1

STE-UNK-13e151dd-1

CNC(=O)Cc1c(C)cccc1CN1CCN(C(=O)CCl)CC1

piperazine-chloroacetamide Check Availability on Manifold View
Design Rationale:

Covalent fragment 0692 was expanded with N-methylacetamide, which induces hydrogen bonding between the additional amide oxygen atom and protonated, non-acetylated, piperazine nitrogen atom. The additional amide oxygen atom furthermore binds to Asn142. Should the intramolecular hydrogen bond also be the predominant species in solution, this preorganisation can putatively improve binding affinity. The compound was designed in SeeSAR.

Inspired By:
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Discussion:

Contributor: Steffen Glöckner - Tue, 31 Mar 2020 11:55:21 +0000