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 NMR is a powerful means for implementing FBDD, and several approaches have been proposed utilizing 1H–15N heteronuclear single quantum coherence as well as one-dimensional 1H and 19F NMR to screen compound mixtures against a target of interest.
If compare to traditional 1H NMR, 19F NMR screening of fragments is way faster and more accurate. The large 19F chemical shift dispersion and low fragment concentration enable screening of large mixtures. This technique offers high throughput (potentially thousands of compounds per day) and low fragment concentration that allows to avoid solubility problems. It has been only recently introduced with the aim of targeting fluorophilic sites in proteins [1]. However, the usefulness of 19F-based methods is currently limited by the low number and diversity of purchasable fluorinated fragments [2].
OTAVAchemicals's new 19F NMR Fluorine-containing Fragment Library comprises 1,122 fragments. All compounds in this library have at least one mono fluoro or mono trifluoromethyl group.
The following compounds were REMOVED from the library:
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compounds containing any atom different to O, N, C, H, Br, I, Cl, F, S, or P
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compounds that do not contain at least one aliphatic or aromatic ring.
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compounds containing more than 4 halogen atoms
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compounds containing reactive functional groups bearing the risk of covalent binding to the target protein
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compounds containing functionalities that can cause undesirable effects such as: Carcinogenic, Toxicity, ADME problems, False positives
All compounds are in stock, cherry-picking is available.
The summary of the OTAVAchemicals Fragments Library characteristics:
|
Parameter |
Value |
Average |
|
MW |
< 300 |
232.5 |
|
CLogP |
< 3 |
2.0 |
|
Number of Rotatable Bonds |
≤ 3 |
2.0 |
|
Number of H Donors |
≤ 3 |
1.0 |
|
Number of H Acceptors |
≤ 4 |
2.5 |
|
PSA |
< 80 |
49.5 |
|
Number of Rings |
> 0 |
2.0 |
|
LogSw |
> -5 |
-3.1 |
|
Sum of Halogen Atoms |
≤ 4 |
|
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Compounds with "undesirable" functionalities |
Removed |
|
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Compound amount in stock |
> 10mg |
|
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Fsp3 |
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19.9% |
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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Vulpetti, A., Hommel, U., Landrum, G., Lewis, R., Dalvit, C., J. Am. Chem. Soc. 131 (2009) 12949-12959
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Kuo LC (2011). Fragment Based Drug Design, Volume V493: Tools, Practical Approaches, and Examples (Methods in Enzymology). Boston: Academic Press. ISBN 0-12-381274-7
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