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| Targets |
NF-κB/MAPK-IN-1 targets the NF-κB and MAPK signaling pathways, which are critical regulators of inflammation, immune responses, and cell survival. The NF-κB pathway controls the expression of pro-inflammatory genes including iNOS, COX-2, and various cytokines. The MAPK pathway, which includes ERK and p38, also regulates inflammatory responses and is activated by various stimuli including lipopolysaccharide (LPS). By inhibiting both pathways, NF-κB/MAPK-IN-1 suppresses the production of pro-inflammatory mediators such as NO and prostaglandins. The compound's dual inhibitory activity makes it a potential therapeutic agent for inflammatory diseases.
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| ln Vitro |
NF-κB/MAPK-IN-1 exhibits potent inhibitory activity against NO production with an IC₅₀ of 6.96 μM. It inhibits LPS-induced activation of iNOS and COX-2, which are key enzymes involved in the production of inflammatory mediators. The compound also inhibits LPS-induced activation of ERK and p38, two key components of the MAPK signaling pathway. NF-κB/MAPK-IN-1 can inhibit LPS-induced macrophage inflammatory responses, demonstrating its potential as an anti-inflammatory agent.
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| ln Vivo |
In vivo activity data for NF-κB/MAPK-IN-1 are limited in the available literature. Based on its potent in vitro inhibition of NF-κB and MAPK pathways and its ability to suppress NO production and LPS-induced inflammatory responses, the compound is anticipated to have potential in vivo efficacy in animal models of inflammatory diseases, particularly rheumatoid arthritis. The compound's anti-inflammatory activity suggests that it may reduce joint inflammation, pain, and tissue damage in arthritis models. However, specific in vivo studies detailing its therapeutic effects, dosing, and pharmacokinetics are not extensively documented.
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| Enzyme Assay |
Non-cellular enzyme assays for NF-κB/MAPK-IN-1 typically involve measuring the inhibition of NF-κB and MAPK pathway components. For NF-κB inhibition, assays may use a recombinant NF-κB protein or a cell-free transcription assay where the compound's ability to inhibit NF-κB DNA binding is measured. For MAPK inhibition, kinase activity assays using recombinant ERK or p38 enzymes are employed. In a typical kinase assay, the enzyme is incubated with a substrate peptide and ATP in the presence of varying concentrations of NF-κB/MAPK-IN-1. The phosphorylation of the substrate is measured using a luminescent or fluorescent detection system, and IC₅₀ values are calculated from dose-response curves.
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| Cell Assay |
In vitro cellular assays for NF-κB/MAPK-IN-1 commonly use macrophage cell lines such as RAW 264.7. Cells are pre-treated with various concentrations of NF-κB/MAPK-IN-1 and then stimulated with lipopolysaccharide (LPS) to induce inflammation. Nitric oxide (NO) production is measured using the Griess assay. The expression of iNOS and COX-2 is analyzed by Western blotting or quantitative PCR. The phosphorylation of ERK and p38 is assessed by Western blotting using phospho-specific antibodies. Cell viability is assessed using MTT assays to ensure that observed effects are not due to cytotoxicity.
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| Animal Protocol |
In vivo animal studies for NF-κB/MAPK-IN-1 are not extensively documented in the available literature. Based on its anti-inflammatory mechanism and potential for treating rheumatoid arthritis, typical study designs would involve rodent models of arthritis such as collagen-induced arthritis (CIA) or adjuvant-induced arthritis. NF-κB/MAPK-IN-1 would be administered orally or intraperitoneally. Efficacy endpoints would include assessment of paw swelling, clinical arthritis scores, histological analysis of joint inflammation and cartilage destruction, and measurement of inflammatory cytokines in serum and joint tissues.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of NF-κB/MAPK-IN-1 are not extensively characterized. As a small molecule with a molecular weight of 477.51 and a LogP of 4.3, the compound is expected to have moderate to high lipophilicity and reasonable membrane permeability. It is soluble in DMSO at concentrations up to 100 mg/mL. For in vivo administration, it can be formulated in vehicles such as DMSO, PEG300, Tween-80, and saline. Specific PK parameters such as half-life, bioavailability, and volume of distribution are not documented in the available literature.
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| Toxicity/Toxicokinetics |
Toxicological data for NF-κB/MAPK-IN-1 are limited. As a research-grade compound, comprehensive toxicology studies including acute and chronic toxicity, genotoxicity, and organ-specific toxicity are not available in the literature. The compound is intended for research use only and not for human therapeutic use. Standard laboratory safety precautions should be observed when handling this compound, including the use of personal protective equipment and working in a well-ventilated area.
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| References | |
| Additional Infomation |
NF-κB/MAPK-IN-1 is a research-grade compound intended for laboratory use only and is not approved for clinical use. Its CAS number is 2413940-56-2. The primary application of NF-κB/MAPK-IN-1 is in inflammation research, particularly for studying the NF-κB and MAPK signaling pathways and for evaluating the therapeutic potential of dual pathway inhibitors in inflammatory diseases such as rheumatoid arthritis. The compound is also a valuable tool for investigating the molecular mechanisms of LPS-induced macrophage activation and inflammatory responses.
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| Molecular Formula |
C27H27NO7
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| Molecular Weight |
477.51
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| Exact Mass |
477.178
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| CAS # |
2413940-56-2
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| PubChem CID |
148976305
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| Appearance |
Light yellow to yellow solid powder
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| LogP |
4.3
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
7
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| Rotatable Bond Count |
10
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| Heavy Atom Count |
35
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| Complexity |
692
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C(NC1=CC=C(OC2=CC(OC)=CC=C2C(C)=O)C=C1)(=O)/C=C/C1=CC(OC)=C(OC)C(OC)=C1
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| InChi Key |
PUWGXAJLVXPFFP-AWNIVKPZSA-N
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| InChi Code |
InChI=1S/C27H27NO7/c1-17(29)22-12-11-21(31-2)16-23(22)35-20-9-7-19(8-10-20)28-26(30)13-6-18-14-24(32-3)27(34-5)25(15-18)33-4/h6-16H,1-5H3,(H,28,30)/b13-6+
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| Chemical Name |
(E)-N-[4-(2-acetyl-5-methoxyphenoxy)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
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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) |
DMSO : ~100 mg/mL (~209.42 mM)
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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 | 2.0942 mL | 10.4710 mL | 20.9420 mL | |
| 5 mM | 0.4188 mL | 2.0942 mL | 4.1884 mL | |
| 10 mM | 0.2094 mL | 1.0471 mL | 2.0942 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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