Physicochemical Properties
| Molecular Formula | C16H19N2NAO5S |
| Molecular Weight | 374.39 |
| Exact Mass | 240.06 |
| Elemental Analysis | C, 59.88; H, 5.44; Cl, 14.73; O, 19.94 |
| CAS # | 2768759-64-2 |
| PubChem CID | 166603944 |
| Appearance | Solid powder |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 4 |
| Heavy Atom Count | 25 |
| Complexity | 553 |
| Defined Atom Stereocenter Count | 0 |
| InChi Key | CRCJPDAMPOLGQC-UHFFFAOYSA-M |
| InChi Code | InChI=1S/C16H20N2O5S.Na/c1-10-5-11(2)7-13(6-10)17-15(19)18-24(21,22)14-8-12(9-23-14)16(3,4)20;/h5-9,20H,1-4H3,(H2,17,18,19);/q;+1/p-1 |
| Chemical Name | sodium;(3,5-dimethylphenyl)-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylcarbamoyl]azanide |
| Synonyms | NLRP3-IN-9; NLRP3 IN 9; NLRP3IN9; INF-4E; INF 4E; INF4E; |
| HS Tariff Code | 2934.99.9001 |
| 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) |
Biological Activity
| Targets | NLRP3 |
| ln Vitro | In ATP (5 mM) and LPS (1 µg/mL)-induced macrophages, NLRP3-IN-9 (compound 4b) (0.01-3 µM) dose-dependently suppresses the release of IL-1β[1]< / sup>. The NLRP3 inflammasome oligomerization is inhibited by NLRP3-IN-9 (1 µM; 15 min) [1]. |
| ln Vivo | In a mouse model of acute gout, NLRP3-IN-9 (3, 10 mg/kg; ip) decreases mechanical nociception and inflammation[1]. |
| Cell Assay |
Western Blot Analysis[1] Cell Types: Macrophages Tested Concentrations: 1 µM Incubation Duration: 15 min Experimental Results: Inhibited teh expression of IL-1β P17, Casp-1 p10 peotein levelwith the ATP (5 mM) and LPS (1 µg/mL) -induced in the supernatant of the cultures, without affecting the intracellular levels of their precursors. |
| Animal Protocol |
Animal/Disease Models: 3-4 month old male and female C57BL/6J WT and NLRP3-KO mice[1] Doses: 3, 10 mg/kg Route of Administration: Ip Experimental Results: decreased paw swelling by 40% in males and 33% in females at 3 mg/kg, and 66% in males and 52% in females at 10 mg/kg in WT mouse. |
| References |
[1]. Synthesis and Pharmacological Evaluation of New N-Sulfonylureas as NLRP3 Inflammasome Inhibitors: Identification of a Hit Compound to Treat Gout. J Med Chem. 2022 Apr 28;65(8):6250-6260. |
Solubility Data
| Solubility (In Vitro) | May dissolve in DMSO (in most cases), if not, try other solvents such as H2O, Ethanol, or DMF with a minute amount of products to avoid loss of samples |
| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples. Injection Formulations (e.g. IP/IV/IM/SC) Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] *Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. Injection Formulation 5: 2-Hydroxypropyl-β-cyclodextrin : Saline = 50 : 50 (i.e. 500 μL 2-Hydroxypropyl-β-cyclodextrin → 500 μL Saline) Injection Formulation 6: DMSO : PEG300 : castor oil : Saline = 5 : 10 : 20 : 65 (i.e. 50 μL DMSO → 100 μLPEG300 → 200 μL castor oil → 650 μL Saline) Injection Formulation 7: Ethanol : Cremophor : Saline = 10： 10 : 80 (i.e. 100 μL Ethanol → 100 μL Cremophor → 800 μL Saline) Injection Formulation 8: Dissolve in Cremophor/Ethanol (50 : 50), then diluted by Saline Injection Formulation 9: EtOH : Corn oil = 10 : 90 (i.e. 100 μL EtOH → 900 μL Corn oil) Injection Formulation 10: EtOH : PEG300：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL EtOH → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Oral Formulations Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). Oral Formulation 3: Dissolved in PEG400 Oral Formulation 4: Suspend in 0.2% Carboxymethyl cellulose Oral Formulation 5: Dissolve in 0.25% Tween 80 and 0.5% Carboxymethyl cellulose Oral Formulation 6: Mixing with food powders Note: Please be aware that the above formulations are for reference only. InvivoChem strongly recommends customers to read literature methods/protocols carefully before determining which formulation you should use for in vivo studies, as different compounds have different solubility properties and have to be formulated differently. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.6710 mL | 13.3551 mL | 26.7101 mL | |
| 5 mM | 0.5342 mL | 2.6710 mL | 5.3420 mL | |
| 10 mM | 0.2671 mL | 1.3355 mL | 2.6710 mL |