|
Solubility Fragment Library |
|
The Solubility Fragment Library consists of about 957 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, 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 |
> 10mg |
|
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.
|
HOME
Overview
