It has been proved that fluorine atoms can improve the overall ADMET properties, which includes improving metabolic stability and bioavailability by increasing lipophilicity, decreasing basic and increasing the acidity of compounds. Currently, fluorinated compounds have multiple application: from blood pressure regulators and anesthetics to labeling for the PET screens. In fragment-based drug development projects, fluorine atoms show strong and unique signals in NMR spectroscopy. Therefore, the main use of fluorinated compounds is 19F NMR-assisted screening and this method has currently been applied in laboratories with limited NMR equipment, allowing the use of ‘fragment cocktails’ in the NMR studies. The sensitivity of this method allows multiple compounds to be screened simultaneously without them interfering with each other. In addition, the efficiency of fragment screening can be greatly improved by pooling or cocktailing the compounds in the pool. BOC Sciences provides a unique fluorine fragment cocktail library containing high-quality small molecules, in which each small molecule has a single type of fluorine-containing group.
Advantages of Fluorine Fragment Cocktails
- Possess a wide range of chemical shifts
- Highly sensitive to the immediate molecular environment
- Study the structure-activity relationship in the hit-to-lead optimization
Figure 1. Fragment hybridization based on crystallographic overlays. (Huang, B.; et al. 2015)
Fluorine Fragment Cocktails Characteristics
At BOC Sciences, our novel 19F NMR Fluorine-containing Fragment Library contains more than 6,500 fragments, which is a reliable source of high-quality fragments. We cooperate with leading experts in the field of FBDD to design and supply top-level fragment libraries, aiming to meet different requirement of each client.
Table1. The summary of the BOC Sciences Fluorine Fragment Cocktails characteristics
| Parameter | Value |
| MW | <300 |
| ClogP | <4 |
| Number of Rotatable Bonds | ≤10 |
| Number of H Donors | ≤4 |
| Number of H Acceptors | ≤6 |
| TPSA | ≤130 Å2 |
| Compounds with ‘undesirable’ functionalities | Removed |
| Number of Ring | >0 |
| SLogP | ≤3 |
| Fsp3 | <1 |
Features of Fluorine Fragment Cocktails
- A wide range of chemical structure dissimilarity and are compliant with in-house PAINS structural filters
- Fluorine Fragment Cocktails for FBDD, mainly guided by the well-known Rule of Three
- Experimentally confirmed solubility in PBS buffer≥ 0.1 mM, in DMSO at 200 mM
- A variety of physical and chemical parameters and medicinal chemical structure filters are applied to design our unique Fluorine Fragment Cocktails
- The selection of the fluorinated fragments present in the library is essential to ensure wide coverage of the chemical space and the local environment of fluorine
- The library is assembled in a collection of different fragment-shaped screening compounds with the most different 19F chemical shifts
- A carefully collected cocktail of hundreds of fluorine fragments containing 1,300 drug-like fluorine-containing fragments from our proprietary Fluorine Fragment Library
- Single-type fluorine group
- Only 1 peak 19F NMR spectrum
- All compounds are ready for cherry-picking
What We Deliver
- Delivered within 2 weeks in any customer-preferred format
- Powders, dry films or DMSO solutions formatted in vials, 96 or 384-well plates
- All compounds have a minimum purity of 90% assessed by 1H NMR
- Analytical data is available
BOC Sciences provides professional, rapid and high-quality services of Fluorine Fragment Cocktails design at competitive prices for global customers. Personalized and customized services of Fluorine Fragment Cocktails design can satisfy any innovative scientific study demands. Our clients have direct access to our staff and prompt feedback to their inquiries. If you are interested in our services, please contact us immediately!
Reference
- Huang, B.; et al. Fragment-based approaches to anti-HIV drug discovery: state of the art and future opportunities. Expert Opinion on Drug Discovery. 2015. 10(12): 1.
