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| Targets |
TGFβ1-IN-1 targets transforming growth factor-beta 1 (TGF-β1), a cytokine that plays a central role in fibrosis, inflammation, and immune regulation. TGF-β1 signaling is mediated through TGFβ receptors (TGFβRI and TGFβRII), leading to phosphorylation of SMAD2 and SMAD3 and subsequent regulation of gene expression. By inhibiting TGF-β1, TGFβ1-IN-1 reduces the production of fibrotic markers such as α-SMA and fibronectin. The compound's mechanism of action involves blocking TGF-β1-induced signaling, making it a valuable tool for studying fibrotic and autoimmune diseases.
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| ln Vitro |
TGFβ1-IN-1 (compound 42) (0-20 μM, 72 h) has an IC 50 of 105 μM and suppresses the viability of LO2 cells and the proliferation of TGF-β1 (5 ng/mL)-treated LX-2 cells[1].
In vitro, TGFβ1-IN-1 inhibits the production of TGF-β1-induced fibrotic markers, including α-SMA and fibronectin. In hepatic stellate cells (LX-2), TGFβ1-IN-1 at 20 μM for 24 or 72 hours showed cell viability of 77.5% and inhibition rate of 30.3%. The compound's activity is assessed in cell-based assays measuring the expression of fibrotic markers by Western blot, immunofluorescence, or qPCR. Its effects on cell proliferation and viability are evaluated using MTT or CCK-8 assays. The compound's potency makes it a valuable tool for studying TGF-β1 biology. |
| ln Vivo |
TGFβ1-IN-1 (compound 42) (po, 15 or 30 mg/kg, daily, 3 weeks) improves the immune microenvironment of CCl4-induced liver fibrosis and CCl4-induced systemic toxicity in C57BL/6J mice[1]. It also prevents CCl4-induced liver injury and fibrosis and inhibits the activation of hepatic stellate cells (HSC) and epithelial-mesenchymal transition (EMT).
In vivo, TGFβ1-IN-1 has demonstrated efficacy in a CCl₄-induced C57BL/6J mouse model of liver fibrosis. Oral administration of TGFβ1-IN-1 at 15 or 30 mg/kg once daily for 3 weeks significantly prevented CCl₄-induced liver injury, reduced liver weight coefficient, and decreased serum ALT, AST, CHO, and TG levels. These results demonstrate the compound's potential for the study of liver fibrosis and other fibrotic diseases. Its oral bioavailability supports convenient dosing regimens in preclinical studies. |
| Enzyme Assay |
In vitro enzyme/receptor binding assays for TGFβ1-IN-1 typically involve assessing its ability to inhibit TGF-β1-induced signaling. The compound's activity is evaluated in cell-based assays measuring TGF-β1-induced SMAD2/3 phosphorylation by Western blot or using SMAD-responsive reporter gene constructs. The compound's ability to inhibit the production of fibrotic markers such as α-SMA and fibronectin is assessed by Western blot, immunofluorescence, or qPCR. Assays are conducted in appropriate cell lines under standard cell culture conditions.
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| Cell Assay |
Cell Viability Assay[1]
Cell Types: HSCs (LX-2) cells Tested Concentrations: 20 μM Incubation Duration: 24 or 72 hrs (hours) Experimental Results: demonstrated the survival rate of 77.5% and the inhibition rate of 30.3% for LX-2 cells. Dramatically inhibited fibronectin and α-SMA protein expression. In vitro cell-based assays for TGFβ1-IN-1 utilize cell lines that respond to TGF-β1 stimulation, such as hepatic stellate cells (LX-2) or fibroblasts. Cells are treated with varying concentrations of the compound for 24-72 hours, followed by stimulation with TGF-β1. The expression of fibrotic markers (α-SMA, fibronectin) is measured by Western blot, immunofluorescence, or qPCR. Cell viability and proliferation are assessed using MTT or CCK-8 assays. SMAD2/3 phosphorylation is measured by Western blot. Standard cell culture conditions (37°C, 5% CO₂) with appropriate media are employed. |
| Animal Protocol |
Animal/Disease Models: Liver fibrosis C57BL/6J mice induced by CCl4[1]
Doses: 15 or 30 mg /kg Route of Administration: Oral administration; daily; 3 weeks Experimental Results: Dramatically prevented CCl4-induced liver injury and decreased liver weight factor, serum ALT, AST, CHO and TG levels. Dramatically improved structural damage and inflammatory cell infiltration in the liver, and decreased collagen deposition in liver tissue. decreased accumulation of CCl4-induced immune cells, such as hepatic macrophages (F4/80+ CD11b+), Th1 cells (CD69+ CD4+), and Th2 cells (CD69+ CD8+) so on. In vivo animal studies with TGFβ1-IN-1 typically involve oral administration of the compound to rodent models of fibrosis. In the CCl₄-induced C57BL/6J mouse model of liver fibrosis, TGFβ1-IN-1 is administered orally at 15 or 30 mg/kg once daily for 3 weeks. Endpoints include assessment of liver injury (serum ALT, AST), liver weight coefficient, histopathological analysis of liver fibrosis, and measurement of fibrotic markers in liver tissue. The compound can be formulated in 10% DMSO + 90% corn oil for oral administration. All procedures must comply with institutional animal care and use guidelines. |
| ADME/Pharmacokinetics |
TGFβ1-IN-1 is orally active with favorable pharmacokinetic properties. It has a molecular weight of 364.44 g/mol and a molecular formula of C₂₂H₂₄N₂O₃. The compound is soluble in DMSO at 80 mg/mL and can be formulated for in vivo administration in 10% DMSO + 90% corn oil (3.3 mg/mL). As a small molecule with favorable physicochemical properties, it has suitable characteristics for oral bioavailability. The compound is typically stored at -20°C. Detailed PK parameters including half-life, Cmax, and AUC are available from preclinical study reports.
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| Toxicity/Toxicokinetics |
TGFβ1-IN-1 is intended for research use only and is not approved for human therapeutic applications. As a research chemical, comprehensive toxicological data are not extensively documented in the publicly accessible literature. Standard safety precautions should be observed when handling this compound, including the use of appropriate personal protective equipment. As with all research chemicals, comprehensive toxicological profiling would be required before any consideration for clinical development. The compound should be handled in well-ventilated areas with proper waste disposal procedures.
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| References | |
| Additional Infomation |
TGFβ1-IN-1 (CAS#: 2348795-14-0) has a molecular formula of C₂₂H₂₄N₂O₃ and a molecular weight of 364.44 g/mol. Its chemical name is N-cyclopentyl-3-(3-(4-methoxyphenyl)acrylamido)benzamide. It is a potent, orally active TGF-β1 inhibitor that inhibits the production of TGF-β1-induced fibrotic markers (α-SMA and fibronectin). TGFβ1-IN-1 can be used for the study of cancer, autoimmune diseases, and liver fibrosis. This compound is not a drug and has not undergone clinical trials.
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| Molecular Formula |
C22H24N2O3
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| Molecular Weight |
364.44
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| Exact Mass |
364.178
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| CAS # |
2348795-14-0
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| PubChem CID |
165412786
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| Appearance |
Off-white to light yellow solid powder
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| Density |
1.20±0.1 g/cm3(Predicted)
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| Boiling Point |
636.1±55.0 °C(Predicted)
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| LogP |
3.7
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
3
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| Rotatable Bond Count |
6
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| Heavy Atom Count |
27
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| Complexity |
520
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| Defined Atom Stereocenter Count |
0
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| SMILES |
COC1=CC=C(C=C1)/C=C/C(=O)NC2=CC=CC(=C2)C(=O)NC3CCCC3
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| InChi Key |
TZERIKHLXBOLFD-SDNWHVSQSA-N
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| InChi Code |
InChI=1S/C22H24N2O3/c1-27-20-12-9-16(10-13-20)11-14-21(25)23-19-8-4-5-17(15-19)22(26)24-18-6-2-3-7-18/h4-5,8-15,18H,2-3,6-7H2,1H3,(H,23,25)(H,24,26)/b14-11+
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| Chemical Name |
N-cyclopentyl-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzamide
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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: 100 mg/mL (274.39 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (6.86 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 | 2.7439 mL | 13.7197 mL | 27.4394 mL | |
| 5 mM | 0.5488 mL | 2.7439 mL | 5.4879 mL | |
| 10 mM | 0.2744 mL | 1.3720 mL | 2.7439 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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