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| Targets |
STAT3-IN-13 targets the Signal Transducer and Activator of Transcription 3 (STAT3), a key transcription factor involved in regulating cell survival, proliferation, and metastasis. It binds to the STAT3 SH2 domain with a KD of 0.46 μM, which is essential for its inhibitory activity. By binding to this domain, the compound prevents STAT3 dimerization and nuclear translocation, thereby inhibiting its transcriptional activity.
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| ln Vitro |
Compound 6f (STAT3-IN-13) has anti-proliferative action against MG63, HOS, and 143B cells, with IC50 values of 0.25, 0.11, and 0.55 μM, respectively, over a 48-hour period[1]. Compound 6f (STAT3-IN-13) exhibits concentration-dependent behavior with a KD of 0.96 μM, as it binds to STAT3 and interacts with STAT3586−685 [1]. Compound 6f, or STAT3-IN-13, reduces STAT3 in tumor cells and inhibits STAT3 Y705 phosphorylation in 143B and HOS cells (0-1.0 μM; 24 hours)[1]. Compound 6f, STAT3-IN-13, promotes apoptosis in 143B cells in a dose-dependent manner (0-1.0 μM; 48 hours)[1].
In vitro, STAT3-IN-13 exhibits anti-proliferative activity against cancer cells. It inhibits STAT3 Y705 phosphorylation and downstream target gene expression. The compound induces apoptosis in cancer cells. Its binding to the STAT3 SH2 domain with a KD of 0.46 μM demonstrates its high affinity for the target. These activities make it a valuable tool for studying STAT3 biology in cancer. |
| ln Vivo |
Compound 6f, STAT3-IN-13 (10–20 mg/kg; ip; twice daily, for 4 weeks; nude mice), inhibits the growth and metastasis of osteosarcoma in vivo[1].
In vivo, STAT3-IN-13 has been shown to suppress tumor growth and metastasis. In a study using nude mice, the compound was administered at 10-20 mg/kg via intraperitoneal injection twice daily for 4 weeks, where it blocked osteosarcoma growth and metastasis. These findings demonstrate its in vivo efficacy as an antitumor agent. |
| Enzyme Assay |
A cell-free assay for STAT3-IN-13 would involve measuring its binding affinity to the STAT3 SH2 domain using techniques such as surface plasmon resonance (SPR) or fluorescence polarization. The compound's KD of 0.46 μM for the SH2 domain is typically determined in such assays. These assays confirm the compound's direct interaction with its target and provide a quantitative measure of its binding affinity.
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| Cell Assay |
Apoptosis Analysis[1]
Cell Types: 143B cells Tested Concentrations: 0, 0.2, 0.5, and 1 μM Incubation Duration: 48 hrs (hours) Experimental Results: Increased the percentage of apoptosis rates of 3.4%, 8.7%, 10.7%, and 23.3% at 0, 0.2, 0.5 and 1 μM, respectively. Western Blot Analysis[1] Cell Types: 143B and HOS cells Tested Concentrations: 0, 0.2, 0.5 and 1.0 μM Incubation Duration: 24 hrs (hours) Experimental Results: Inhibited STAT3 Y705 phosphorylation and downstream target gene expression including Bcl -2 and VEGF, retained good antitumor activities against control tumor cells without STAT3 knockdown. Cellular assays for STAT3-IN-13 typically involve assessing its effects on STAT3 phosphorylation and downstream signaling in cancer cell lines. Cells are treated with the compound, and the phosphorylation of STAT3 at Y705 is measured by Western blotting. The expression of STAT3 target genes can also be assessed. Cell viability and apoptosis assays are used to evaluate the compound's anti-proliferative and pro-apoptotic effects. |
| Animal Protocol |
Animal/Disease Models: Nude mice
Doses: 10 and 20 mg/kg Route of Administration: intraperitoneal (ip)injection; twice (two times) daily, for 4 weeks Experimental Results: Suppressed tumor weight at a dose of 10 mg/kg. In vivo animal experiments with STAT3-IN-13 have been conducted in nude mice bearing osteosarcoma xenografts. The compound was administered intraperitoneally at 10-20 mg/kg twice daily for 4 weeks. Tumor growth and metastasis were monitored, and the compound was shown to block both. Body weight and other signs of toxicity were also likely monitored, though specific details are not provided. |
| ADME/Pharmacokinetics |
STAT3-IN-13 has a molecular formula of C21H20N6O3S and a molecular weight of 436.49 g/mol. It is a solid. For storage, the powder should be kept at -20°C for up to 3 years or at 4°C for up to 2 years. In solvent, it can be stored at -80°C for up to 6 months or at -20°C for up to 1 month. It is soluble in DMSO at 100 mg/mL. Specific pharmacokinetic parameters are not provided in the available sources.
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| Toxicity/Toxicokinetics |
Toxicity data for STAT3-IN-13 are not detailed in the available sources. In the in vivo study described, no significant weight loss was observed in the treated animals, suggesting the compound was tolerated at the doses tested. However, comprehensive toxicological profiles are not available. The compound is intended for research use only and is not for human consumption.
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| References | |
| Additional Infomation |
STAT3-IN-13 (CAS: 2248552-86-3) is a potent STAT3 inhibitor. It is also known as compound 6f. The compound binds to the STAT3 SH2 domain with a KD of 0.46 μM and inhibits STAT3 Y705 phosphorylation. It has anti-proliferative and anticancer activity and is being studied for the treatment of breast cancer and hepatocellular carcinoma. It is not an approved drug and is strictly for research purposes.
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| Molecular Formula |
C21H20N6O3S
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| Molecular Weight |
436.486902236938
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| Exact Mass |
436.131
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| CAS # |
2248552-86-3
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| PubChem CID |
163358781
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| Appearance |
Yellow to brown solid powder
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| LogP |
2.1
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
6
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| Rotatable Bond Count |
4
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| Heavy Atom Count |
31
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| Complexity |
721
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C1N(C(NC2=CC=C(OC)C=C2)=O)CCC2C(C#N)=C(NC(C3=CN(C)N=C3)=O)SC1=2
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| InChi Key |
WVYHDFDOBCBKGI-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C21H20N6O3S/c1-26-11-13(10-23-26)19(28)25-20-17(9-22)16-7-8-27(12-18(16)31-20)21(29)24-14-3-5-15(30-2)6-4-14/h3-6,10-11H,7-8,12H2,1-2H3,(H,24,29)(H,25,28)
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| Chemical Name |
3-cyano-N-(4-methoxyphenyl)-2-[(1-methylpyrazole-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide
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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 |
| 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) |
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
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| 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
Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)(e.g. IP/IV/IM/SC) *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). View More
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)] 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). View More
Oral Formulation 3: Dissolved in PEG400 (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.2910 mL | 11.4550 mL | 22.9100 mL | |
| 5 mM | 0.4582 mL | 2.2910 mL | 4.5820 mL | |
| 10 mM | 0.2291 mL | 1.1455 mL | 2.2910 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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