Physicochemical Properties
| Molecular Formula | C28H28BRNO4 |
| Molecular Weight | 522.43 |
| Appearance | Solid powder |
| 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
| ln Vitro | FXR agonist 3 (compound 3a) (5 μM; 24 h) shows anti-fibrogenic activity, decreases multiple fibrogenic biomarkers level in LX-2 cells in a dose-dependent manner[1]. FXR agonist 3 shows cytotoxic concentration against LX2 cells with an CC50 value of 70.36 μM[1]. Metabolic stability of FXR agonist 3 in human, rat and mouse liver microsomes[1] Species T1/2 (h) CLInt (mic) (μg/min/mg) CLInt (liver) ( μg/min/mg) Remaining Ratio (%) (T=60 min) Human 53.3 26.0 23.4 44.1 Rat 7.4 187.8 338.0 0.4 Mouse 7.4 187.9 744.1 39.0 |
| ln Vivo | FXR agonist 3 (compound 3a) (200 mg/kg; po; daily for 4 weeks) significantly attenuates the degree of liver fibrosis in choline-deficient, l-amino acid-defined, high-fat diet (CDAHFD)-induced NASH mice model[1]. FXR agonist 3 (200 mg/kg; po; daily for 4 weeks) also exerts liver-protective and anti-fibrosis activities in bile duct ligation (BDL)-induced fibrosis rat model[1]. |
| Cell Assay |
Western Blot Analysis[1] Cell Types: LX-2 Tested Concentrations: 0, 2.5, 5, 7.5, and 10 μM Incubation Duration: 24 hours; with or without 2 ng/mL TGF-β1 for another 24 hr Experimental Results: Decreased COL1A1, TGF-β1, α-SMA, and TIMP1 protein expressions in a dose-dependent manner. |
| Animal Protocol |
Animal/Disease Models:C57BL/6 N mice fed CDAHFD diet for 16 weeks[1] Doses: 200 mg/kg Route of Administration: Oral gavage; daily for 4 weeks after CDAHFD-induced Experimental Results: Decreased expression of IL-1β and IL-6 in livers, indicating the liver-protective effect of 3a in CDAHFD mice may partially through inhibiting inflammasome activation. Lowered the serum levels of biochemical markers of ALT, AST, ALP, LDH, LDL and TBiL significantly, while raised HDL and GLU levels. |
| References |
[1]. Discovery and development of palmatine analogues as anti-NASH agents by activating farnesoid X receptor (FXR). Eur J Med Chem. 2023 Jan 5;245(Pt 1):114886. |
Solubility Data
| Solubility (In Vitro) | DMSO : ≥ 250 mg/mL (478.53 mM) |
| 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 | 1.9141 mL | 9.5707 mL | 19.1413 mL | |
| 5 mM | 0.3828 mL | 1.9141 mL | 3.8283 mL | |
| 10 mM | 0.1914 mL | 0.9571 mL | 1.9141 mL |