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| Targets |
NLRP3
NLRP3 (NOD-, LRR- and pyrin domain-containing protein 3), a key component of the NLRP3 inflammasome, and NLRC4 (NOD-, LRR- and CARD-containing protein 4). NLRP3-IN-13 is a potent and selective NLRP3 inhibitor that inhibits both NLRP3 and NLRC4 inflammasomes. It inhibits NLRP3-mediated IL-1β production with an IC50 of 2.1 μM and also inhibits NLRP3 ATPase activity. |
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| ln Vitro |
In vitro, NLRP3-IN-13 is a potent and selective inhibitor of the NLRP3 inflammasome. It inhibits NLRP3-mediated IL-1β production with an IC50 of 2.1 μM. The compound also inhibits NLRP3 ATPase activity, which is essential for NLRP3 inflammasome assembly and activation. Additionally, NLRP3-IN-13 inhibits the NLRC4 inflammasome, suggesting that it may have broader effects on inflammasome signaling.
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| ln Vivo |
In vivo, NLRP3-IN-13 can be used in the research of neuroinflammatory disorders. By inhibiting NLRP3 inflammasome activation and subsequent IL-1β production, the compound may reduce neuroinflammation and associated neuronal damage. However, detailed in vivo efficacy data in animal models of neuroinflammation are limited in the available literature.
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| Enzyme Assay |
The in vitro enzyme/receptor binding (cell-free) assay for NLRP3-IN-13 involves measuring the inhibition of NLRP3 ATPase activity using purified NLRP3 protein. The assay is performed by incubating NLRP3 with ATP in the presence of varying concentrations of the inhibitor, and measuring ATP hydrolysis using a malachite green or luciferase-based assay. The IC50 for ATPase inhibition is determined from dose-response curves.
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| Cell Assay |
In vitro cellular assays for NLRP3-IN-13 are performed using macrophages or other cell types that express NLRP3. Cells are primed with LPS and then stimulated with an NLRP3 activator (e.g., nigericin, ATP, or monosodium urate crystals) in the presence of varying concentrations of the compound. IL-1β production is measured in the culture supernatant by ELISA. The compound's ability to inhibit NLRP3-mediated IL-1β secretion is assessed. Cell viability is typically evaluated using MTT or LDH assays.
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| Animal Protocol |
In vivo animal experiments for NLRP3-IN-13 would typically be conducted in rodent models of neuroinflammatory disorders, such as experimental autoimmune encephalomyelitis (EAE), Alzheimer's disease models, or LPS-induced neuroinflammation. The compound would be administered via oral gavage or intraperitoneal injection. Pharmacodynamic endpoints would include the measurement of IL-1β and other inflammatory cytokines in brain tissue or cerebrospinal fluid, assessment of NLRP3 inflammasome activation markers, and evaluation of neuronal damage and behavioral outcomes.
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| ADME/Pharmacokinetics |
Pharmacokinetic data for NLRP3-IN-13 are limited. As a small molecule with a molecular weight of 365.41 g/mol and a molecular formula of C19H15N3O3S, the compound is expected to have moderate oral bioavailability and tissue distribution, including potential CNS penetration. However, detailed pharmacokinetic parameters such as half-life, Cmax, AUC, and clearance have not been extensively reported.
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| Toxicity/Toxicokinetics |
In vitro, NLRP3-IN-13 is a potent NLRP3 inhibitor with an IC50 of 2.1 μM for IL-1β production. The compound also inhibits NLRC4 inflammasomes and NLRP3 ATPase activity. It can be used in the research of neuroinflammatory disorders, suggesting that the compound may have a favorable safety profile at concentrations that inhibit NLRP3. However, detailed toxicology data are limited.
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| References | |
| Additional Infomation |
In vitro, NLRP3-IN-13 is a potent and selective NLRP3 inhibitor that inhibits NLRP3-mediated IL-1β production with an IC50 of 2.1 μM. It also inhibits NLRP3 ATPase activity and the NLRC4 inflammasome. The compound can be used in the research of neuroinflammatory disorders. NLRP3-IN-13 is not approved for human use and is intended for research purposes only.
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| Molecular Formula |
C19H15N3O3S
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| Molecular Weight |
365.405702829361
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| Exact Mass |
365.083
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| CAS # |
1704638-35-6
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| PubChem CID |
86265099
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| Appearance |
Off-white to light yellow solid powder
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| LogP |
2.4
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
5
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| Rotatable Bond Count |
5
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| Heavy Atom Count |
26
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| Complexity |
532
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C(NCC1=CC(C2C=CSC=2)=CN=C1)(=O)CN1C2=CC=CC=C2OC1=O
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| InChi Key |
HUHGLJIKNHWNBN-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C19H15N3O3S/c23-18(11-22-16-3-1-2-4-17(16)25-19(22)24)21-9-13-7-15(10-20-8-13)14-5-6-26-12-14/h1-8,10,12H,9,11H2,(H,21,23)
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| Chemical Name |
2-(2-oxo-1,3-benzoxazol-3-yl)-N-[(5-thiophen-3-ylpyridin-3-yl)methyl]acetamide
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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 Note: Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture and light. |
| 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: 50 mg/mL (136.83 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (6.84 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 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. Solubility in Formulation 2: ≥ 2.5 mg/mL (6.84 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (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 900 μL of corn oil and mix evenly. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.7367 mL | 13.6833 mL | 27.3665 mL | |
| 5 mM | 0.5473 mL | 2.7367 mL | 5.4733 mL | |
| 10 mM | 0.2737 mL | 1.3683 mL | 2.7367 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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