Physicochemical Properties
| Molecular Formula | C30H34N4O6S |
| Molecular Weight | 578.68 |
| Appearance | Light yellow to yellow 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 | TGF-β1/Smad3-IN-1 (100-500 nM; 48 h) leads to a decrease in TGF-β1 levels in H2228 cells, showing a better inhibitory effect than Nintedanib (HY-50904) at the same concentration [1]. TGF-β1/Smad3-IN-1 (2-6 μM; 24 h) exhibits a dose-dependent inhibition of p-Smad3 and α-SMA expression, and significantly inhibits NIH3T3 cell migration [1]. TGF-β1/Smad3-IN-1 (3-10 μM; 72 h) increases the expression of Cleave-casepase3 in NIH3T3 cells, and induces cell apoptosis in a dose-dependent manner [1]. The IC50 of TGF-β1/Smad3-IN-1 for NIH3T3 cells is 1.07 μM. The IC50 for TGFβ1-activated HFL1 cells was 2.86 ± 0.014 μM. It effectively inhibited the expression of activation marker α-SMA[1]. Apoptosis Analysis[1] Cell Line: NIH3T3 Concentration: 3, 7.5, 10 μM Incubation Time: 72 h Result: At the highest concentration of 10 μM, the total apoptosis rate of cells reached 91.79%, indicating that 5aa has a strong ability to induce apoptosis. |
| ln Vivo | The bioavailability of TGF-β1/Smad3-IN-1 in SD rats is higher than that of Nintedanib (HY-50904)[1]. TGF-β1/Smad3-IN-1 (po; 100 mg/kg/; from the second to the twentieth day) can inhibit the expression of bleomycin-induced lung TGFβ1 and HYP, reduce extracellular matrix deposition, and alleviate lung fibrosis in the mouse pulmonary fibrosis model induced by bleomycin[1]. |
| Animal Protocol |
Animal/Disease Models:Bleomycin-induced model of pulmonary fibrosis in mice[1] Doses: 100 mg/kg/ Route of Administration: p.o.; day 2-20 Experimental Results: Significantly reduced α-SMA, fibronection and p-smad3 protein expression levels. Significantly reduced TGFβ1 levels, more effective than Nintedanib. Reduced hydroxyproline (HYP) levels. |
| References |
[1]. Inhibition of TGF-β1/Smad3 signaling by compound 5aa: A potential treatment for idiopathic pulmonary fibrosis. Bioorg Chem. 2024 Apr 16;147:107374. |
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 | 1.7281 mL | 8.6404 mL | 17.2807 mL | |
| 5 mM | 0.3456 mL | 1.7281 mL | 3.4561 mL | |
| 10 mM | 0.1728 mL | 0.8640 mL | 1.7281 mL |