| Size | Price | Stock | Qty |
|---|---|---|---|
| 5mg |
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| 10mg |
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| 50mg |
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| Other Sizes |
| Targets |
West Nile Virus (WNV) NS2B-NS3 proteinase (IC50 = 0.105 μM) [1]
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|---|---|
| ln Vitro |
SID-852843 has an IC50 value of 0.105 μM, which is sufficient to block WNV NS2B-NS3 protease activity[1].
The compound is a pyrazole ester derivative identified as an allosteric inhibitor of West Nile Virus NS2B-NS3 proteinase via high-throughput screening. [1] It exhibited potent inhibitory activity with an IC50 of 0.105 μM. [1] However, this compound is rapidly hydrolyzed in aqueous buffer (pH = 8) to the corresponding pyrazol-3-ol, with a half-life of approximately 1-2 hours. [1] The hydrolysis product (pyrazol-3-ol) is inactive as an inhibitor of WNV NS2B-NS3 proteinase (IC50 > 100 μM). [1] |
| Enzyme Assay |
The assay for WNV NS2B-NS3 protease activity was performed in 10 mM Tris-HCl buffer, pH 8.0, containing 20% (v/v) glycerol and 0.005% Brij 35. The substrate used was Pyr-RTKR-AMC fluorogenic substrate at a concentration of 25 μM, and the enzyme concentration was 10 nM. The total assay volume was 0.1 mL. Initial reaction velocities were monitored continuously at an excitation wavelength of 360 nm and an emission wavelength of 465 nm on a fluorescence spectrophotometer. All assays were performed in triplicate in wells of a 96-well plate. The IC50 values were derived from the assay. The compound SID-852843 was tested in this assay and showed an IC50 of 0.105 μM. [1]
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| ADME/Pharmacokinetics |
The compound degrades rapidly in pH 8 buffer with a half-life of 1-2 hours. [1]
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| References | |
| Additional Infomation |
Benzoic acid [5-amino-1-(4-methoxyphenyl)sulfonyl-3-pyrazolyl] ester is a benzoic acid ester.
SID-852843 is a pyrazole benzoic acid ester derivative that was identified as a hit from high-throughput screening (HTS) of a small molecule library through the NIH Molecular Libraries Initiative (MLI). It is an allosteric inhibitor of WNV NS2B-NS3 proteinase. Due to its rapid hydrolysis in aqueous buffer (half-life 1-2 h), it is of limited use as a tool to investigate the biochemistry and enzymatic kinetics of WNV NS2B-NS3 proteinase in vitro. The compound's data were deposited in the PubChem database under AID 577 and AID 653. [1] |
| Molecular Formula |
C17H15N3O5S
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|---|---|
| Molecular Weight |
373.38
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| Exact Mass |
373.073
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| Elemental Analysis |
C, 54.69; H, 4.05; N, 11.25; O, 21.42; S, 8.59
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| CAS # |
909859-19-4
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| PubChem CID |
655490
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| Appearance |
Off-white to light yellow solid powder
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| LogP |
3.592
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
7
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| Rotatable Bond Count |
6
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| Heavy Atom Count |
26
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| Complexity |
580
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| Defined Atom Stereocenter Count |
0
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| InChi Key |
FQICFDBMQBCJDT-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C17H15N3O5S/c1-24-13-7-9-14(10-8-13)26(22,23)20-15(18)11-16(19-20)25-17(21)12-5-3-2-4-6-12/h2-11H,18H2,1H3
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| Chemical Name |
[5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] benzoate
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| Synonyms |
909859-19-4; MLS000033898; ML024; SID-852843
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| HS Tariff Code |
2934.99.9001
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| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
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| Solubility (In Vitro) |
DMSO : 100 mg/mL (267.82 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (6.70 mM) (saturation unknown) in 10% DMSO + 40% PEG300 +5% Tween-80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 + to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.6782 mL | 13.3912 mL | 26.7824 mL | |
| 5 mM | 0.5356 mL | 2.6782 mL | 5.3565 mL | |
| 10 mM | 0.2678 mL | 1.3391 mL | 2.6782 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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