Physicochemical Properties
| Molecular Formula | C20H17FN2O2S |
| Molecular Weight | 368.42 |
| CAS # | 3036114-68-5 |
| Appearance | Typically exists as solids at room temperature |
| 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 | HBV DNA 25.86 μM (IC50) |
| ln Vitro | TLR7 agonist 22 (4 μM, 72h) inhibits HBV DNA replication in HepG2 cells with an IC50 value of 0.36 μM[1]. TLR7 agonist 22 (0.4, 2, 10 μM, 48 h) has a TLR7 agonist effect and effectively increases TLR7-induced NF-κB activity [1]. TLR7 agonist 22 (0.4, 2, 10 μM, 24 h) dose-dependently enhances the production of IL-12, TNF-α and IFN-α in human PBMC cells [1]. |
| ln Vivo | TLR7 agonist 22 (10 MG/KG, ig) has a relatively appropriate absorption and elimination time in male Sprague-Dawley rats[1]. Main pharmacokinetic parameters of TLR7 agonist 22[1] Pharmacokinetic analysis[1] AUClast (h·ng/mL) Cmax (ng/mL) Tmax (h) T1/2 (h) 252.30 ± 15.54 66.00 ± 11.83 2 2.00 ± 0.10 |
| Cell Assay |
Cell Viability Assay[1] Cell Types: HEK293T Tested Concentrations: 0.4, 2, 10 μM Incubation Duration: 48 h Experimental Results: Dose-dependently increased TLR7-induced NF-κB activity effectively in HEK293T cells. Real Time qPCR[1] Cell Types: HepG2 Tested Concentrations: 4 μM Incubation Duration: 72 h Experimental Results: Exhibited significant inhibitory effect on HBV DNA replication in HepG2 cells. |
| Animal Protocol |
Animal/Disease Models: Male Sprague-Dawley rats Doses: 10 MG/KG Route of Administration: i.g., a single dose, measure at 5 min, 15 min, 30 min, 45 min, 1 h, 2 h, 4 h, 6 h, 8 h and 12 h using UPLC-MS/MS Experimental Results: Had a relatively appropriate absorption time and elimination time in mice[1] |
| References |
[1]. Li S, et al. Exploration of 1-(indolin-1-yl)-2-(thiazol-2-yl)ethan-1-one derivatives as novel anti-HBV agent with potential TLR7 agonist 22onistic effect. Eur J Med Chem. 2024 Jun 8;275:116575. |
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 | 2.7143 mL | 13.5715 mL | 27.1429 mL | |
| 5 mM | 0.5429 mL | 2.7143 mL | 5.4286 mL | |
| 10 mM | 0.2714 mL | 1.3571 mL | 2.7143 mL |