AChE reactivator 2

Ligand id: 10074

Name: AChE reactivator 2

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 4
Rotatable bonds 7
Topological polar surface area 91.88
Molecular weight 425.17
XLogP 5.39
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
Comments
This compound was developed using structure-based optimization, as an antidote for acetylcholinesterase (AChE) inhibition by organophosphorus nerve agents [1]. The mechanism of enzyme reactivation depends on antidote-induced displacement of the phosphyl group from AChE's active-site serine. The main goal of the optimization campaign was to design an AChE reactivator with improved efficacy and brain penetrance compared to existing antidotes. In in vitro AChE reactivation assays, reactivator 2 outperformed the reference reactivators 2-PAM, HI-6, and obidoxime for AChE inhibited by various organophosphate nerve agents (VX, a sarin surrogate, tabun and ethyl papaoxon). Kinetic measurements and structural studies have confirmed the potential efficacy of reactivator 2 but it has not yet been evaluated in vivo.
Database Links
GtoPdb PubChem SID 375973261
Search Google for chemical match using the InChIKey AEGVBHAVNJPGMI-WGARJPEWSA-O
Search Google for chemicals with the same backbone AEGVBHAVNJPGMI
Search UniChem for chemical match using the InChIKey AEGVBHAVNJPGMI-WGARJPEWSA-O
Search UniChem for chemicals with the same backbone AEGVBHAVNJPGMI