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Solubility Fragment Library

Solubility Fragment Library

The Solubility Fragment Library consists of about 955 low molecular fragments with "Rule-of-Three" compliance and assured solubility in both DMSO (200mM) and PBS buffer (1mM). The library design included diversity filtering in order to provide chemical structure variety for your fragment screening program.
 

The following compounds were REMOVED from the library:

  • compounds containing any atom different to O, N, C, H, Br, I, Cl, F, S, or P
  • compounds that do not contain at least one aliphatic or aromatic ring.
  • compounds containing more than 4 halogen atoms
  • compounds containing reactive functional groups bearing the risk of covalent binding to the target protein
  • Reactive molecules, pan-assay interference compounds (PAINS), redox-active molecules, aggregator compounds were removed from the library
 
All compounds are in stock (20mg min. amount), cherry-picking is available.


The summary of the OTAVAchemicals Solubility Fragment Library characteristics:
 
Parameter Value Average
MW < 300 197.0
CLogP < 3 1.52
Number of Rotatable Bonds ≤ 3 1.6
Number of H Donors ≤ 3 1.04
Number of H Acceptors ≤ 4 2.56
PSA < 80 49.9
Number of Rings  1 1.83
Experimentally Assured Aqueous Solubility ≥ 1 mM   
Solubility in DMSO ≥ 200 mM  
Diversity based on fingerprint distances 0.89  
Number of clusters 302  
Number of singletons 180  
Sum of Halogen Atoms ≤ 4  
Compounds with "undesirable" functionalities Removed  
Compound amount in stock > 20mg  


On your request our experts will choose functionalities as appropriate groups to allow rapid chemistry to be applied to the fragments for evolution of the compounds. Custom parameter filtering is also possible.

 

 

The library (SDF, XLS, PDF format) is available on request. Feel free to contact us or use on-line form below to send an inquiry if you are interested to obtain this library or if you need more information.

 

 

 


 

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