| Size | Price | Stock | Qty |
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| 500mg |
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| 1g |
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| Other Sizes |
| Targets |
MyD88-IN-1 targets MyD88, an essential adaptor protein in Toll-like receptor (TLR) and interleukin-1 (IL-1) receptor signaling pathways. By inhibiting the interaction of TLR4 and MyD88, MyD88-IN-1 blocks downstream signaling, including the NF-κB pathway, which is critical for inflammatory cytokine production. This makes MyD88-IN-1 a valuable tool for studying inflammation and cancer.
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| ln Vitro |
In vitro, MyD88-IN-1 is a potent MyD88 inhibitor that inhibits the interaction of TLR4 and MyD88 and suppresses the NF-κB pathway. It has anti-inflammatory activity, inhibiting downstream inflammatory signaling pathways of the TLR and IL-1 receptor family. These in vitro properties make MyD88-IN-1 a valuable tool for studying MyD88-mediated inflammation and its role in cancer and inflammatory diseases.
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| ln Vivo |
In vivo, MyD88-IN-1 is an orally active MyD88 inhibitor with anti-inflammatory activity. It can be used in research of cancer and inflammatory diseases. However, detailed in vivo efficacy data are limited in publicly available sources. The compound's oral bioavailability and ability to inhibit NF-κB suggest potential for treating inflammatory conditions and cancer.
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| Enzyme Assay |
The in vitro enzyme/receptor binding assay for MyD88-IN-1 typically involves measuring its ability to inhibit the interaction between TLR4 and MyD88. This can be assessed using co-immunoprecipitation, pull-down assays, or fluorescence resonance energy transfer (FRET)-based protein-protein interaction assays. The compound is incubated with recombinant or cell-derived TLR4 and MyD88 proteins, and the interaction is quantified. Inhibition of NF-κB activity can be measured using a NF-κB-responsive reporter gene assay in cells treated with LPS or IL-1.
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| Cell Assay |
The in vitro cell-based assay for MyD88-IN-1 involves culturing cells that respond to TLR or IL-1 receptor stimulation, such as macrophages or HEK293 cells expressing TLR4 and MyD88. Cells are treated with MyD88-IN-1 at various concentrations and then stimulated with LPS (for TLR4) or IL-1β. NF-κB activation is measured using a luciferase reporter assay or by assessing phosphorylation of IκBα or p65 by Western blot. Cytokine production (e.g., TNF-α, IL-6) is measured by ELISA to assess functional inhibition of inflammatory signaling.
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| Animal Protocol |
In vivo animal studies for MyD88-IN-1 have not been extensively reported. If conducted, such studies might involve mouse models of inflammatory diseases (e.g., LPS-induced sepsis, colitis, or arthritis) or cancer. MyD88-IN-1 would be administered orally at various doses, and inflammatory markers, disease severity, and tumor growth would be assessed. Standard protocols for inflammatory disease or cancer models would be employed. No specific data are available.
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| ADME/Pharmacokinetics |
MyD88-IN-1 is an orally active small molecule with favorable pharmacokinetic properties. It has a molecular formula of C23H24N6O7S. The compound's oral bioavailability makes it suitable for in vivo studies. Detailed PK parameters such as half-life, Cmax, and bioavailability are not available from publicly accessible sources but are expected to be characterized in preclinical studies.
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| Toxicity/Toxicokinetics |
The toxicity profile of MyD88-IN-1 has not been systematically evaluated. As a MyD88 inhibitor that blocks TLR and IL-1 receptor signaling, its primary safety concerns would relate to immunosuppression and increased susceptibility to infections. Standard toxicology assessments would include acute and sub-chronic toxicity studies in rodents, with endpoints including clinical signs, body weight, clinical pathology, and histopathology. No specific toxicity data are available.
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| References | |
| Additional Infomation |
MyD88-IN-1 is a research compound and has not been approved for clinical use. It is a potent, orally active inhibitor of MyD88 that inhibits the interaction of TLR4 and MyD88 and suppresses the NF-κB pathway. MyD88-IN-1 has anti-inflammatory activity and can be used in research of cancer and inflammatory diseases. It is a valuable tool for studying MyD88-mediated signaling pathways.
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| Molecular Formula |
C23H24N6O7S
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|---|---|
| Molecular Weight |
528.537663459778
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| Exact Mass |
528.14
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| Elemental Analysis |
C, 52.27; H, 4.58; N, 15.90; O, 21.19; S, 6.07
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| CAS # |
2911609-80-6
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| PubChem CID |
167440207
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| Appearance |
Yellow to orange solid powder
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| LogP |
2.8
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
11
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| Rotatable Bond Count |
7
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| Heavy Atom Count |
37
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| Complexity |
884
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| Defined Atom Stereocenter Count |
0
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| SMILES |
S(C1C=CC(=C(C=1)[N+](=O)[O-])N1CCN(CC2C=CC=C(C=2)[N+](=O)[O-])CC1)(NC1C=NC(=CC=1)OC)(=O)=O
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| InChi Key |
LDKDGYNCHLGOIP-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C23H24N6O7S/c1-36-23-8-5-18(15-24-23)25-37(34,35)20-6-7-21(22(14-20)29(32)33)27-11-9-26(10-12-27)16-17-3-2-4-19(13-17)28(30)31/h2-8,13-15,25H,9-12,16H2,1H3
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| Chemical Name |
N-(6-methoxypyridin-3-yl)-3-nitro-4-(4-(3-nitrobenzyl)piperazin-1-yl)benzenesulfonamide
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| Synonyms |
MyD88-IN 1; MyD88 IN 1; MyD88 IN-1
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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 (~189.20 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 | 1.8920 mL | 9.4600 mL | 18.9200 mL | |
| 5 mM | 0.3784 mL | 1.8920 mL | 3.7840 mL | |
| 10 mM | 0.1892 mL | 0.9460 mL | 1.8920 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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