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Single Pharmacophore Fragments

1 500 compounds

Recently Astex Pharmaceuticals proposed to select fragments with single pharmacophore (usually polar group or moiety for binding to a protein) and avoid ones with multiple, distally separated pharmacophores. This perspective trend is supposed to maximize the advantages of screening small fragments. Another important consideration for FBDD is synthetic capabilities for further growth of fragment in different directions is also important to access new binding interactions for rapid follow-up. Applying these guidelines we created the library of single pharmacophore fragments. Among others the following features can be singled out:

  • All the compounds pass both strict molecular and most stringent internal Enamine structural filters excluding PAINS, high reactive and toxic motifs.
  • Fragments bear diverse polar groups in combination with a variety of scaffolds (chemotypes).
  • Further rapid follow-up/growth using both readily available closely related compounds among Enamine Fragment and quick synthesis of analogues.

Examples of the molecules from Single Pharmacophore Fragment Library

Molecular properties of Single Pharmacophore Fragment Library

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