Fragment Library with Experimental Solubility

Solubility is one of the basic physical and chemical properties of drug candidates, and solubility measurement is an important part of in vitro analysis. Early evaluation of solubility can offer important information which can help to better understand the screening results and design new molecules. BOC Sciences has fully considered the importance of the solubility of fragments in fragment-based technology. We develop its in-house high-throughput technology of kinetic and thermodynamic determination of aqueous solubility of fragments from its proprietary collection, and establish a library containing highly soluble fragments.

Figure 1. NMR fragment-based screening. (Wang, N.; et al. 2016)

Fragment Library with Experimental Solubility Design

DMSO Solubility Measurement

Our experts observe the scattering of solutions of different concentrations in DMSO to directly determine the solubility, and the results are expressed as DMSO solubility intervals:

• ≥200 mM
• <200 mM ≥ 100 mM
• <100 mM ≥ 50 mM
• <50 mM ≥ 20 mM

Thermodynamic Solubility Data in PBS

• Measure the solubility of a compound solution at different concentrations (up to 200 mM) in PBS using HPLC
• Almost 10,100 fragments have experimental thermodynamic solubility data in PBS solution at pH=7.4

Kinetic Solubility Data in PBS

The solubility is visually determined by observing the scattering of the solution under the following conditions:

• 5 mМ in phosphate buffer with 2.5%DMSO
• 1 mМ in phosphate buffer with 0.5%DMSO

Fragment Library with Experimental SolubilityCharacteristics

BOC Sciences has developed the Fragment Library with Experimental Solubility by obeying a heuristic rule called the Rule of Three. Various methods are applied to refine the fragment-like molecule collection, resulting in around 10,000 drug-like fragments. Physicochemical parameters of our well-designed Fragment Library with Experimental Solubility are summarized in the table below:

Table1. The summary of the BOC Sciences Fragment Library with Experimental Solubility characteristics

Features of Fragment Library with Experimental Solubility

• The following compounds were removed from our Fragment Library with Experimental Solubility:

1. Compounds possess any atom different to O, N, C, H, Br, I, Cl, F, S, or P
2. Molecules that do not contain aliphatic or aromatic ring
3. Compounds containing more than 4 halogen atoms
4. Fragments that have reactive functional groups which can bear the risk of covalent binding to the target protein
5. Reactive molecules, pan-assay interference compounds (PAINS), redox-active molecules, aggregator compounds have been removed from the library

• 7,000 fragments are soluble at high concentrations and are included in a subset of highly soluble fragments
• The solubility measurement method of each compound is indicated clearly
• Our Fragment Library with Experimental Solubility is regularly updated and expanded
• Newly synthesized compounds are strictly filtered through physicochemical and structural parameters
• Cherry picking service is supported

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 provided

BOC Sciences provides professional, rapid and high-quality services of Fragment Library with Experimental Solubility design at competitive prices for global customers. Personalized and customized services of Fragment Library with Experimental Solubility design an 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!