Sodium Ion Channel Library
Designed for discovery of new Nav1.7 channel blockers
5 440 compounds
Sodium voltage-gated ion channel considered to be an important component in nociception. Therefore, selective Nav1.7 channel blockers are considered as important novel analgesics.
Analyzing the structures of recently developed ligands several main features have been identified:
- the most abundant are relatively flat aromatic cores;
- presence of highly polar backbone fragments/moieties (e.g. CONH2, SO2NHR, polar heterocycles, etc);
- compounds lay squarely in the middle of drug-like chemical space.
A set of substructure queries and 2D-fingerprintes based on found common structural motives and pharmacophores was used in searching Enamine screening collection to result in 5 440 compounds after application of medchem filters. The Nav1.7 Targeted Library is rich in compounds bearing saturated backbones that can be often seen in structures of other ion-channel blockers. All compounds meet requirements of Ro5, and 67% compounds are considered lead-like.