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| Other Sizes |
| Targets |
TLR4 (toll-like receptor 4). TLR4-IN-C34-C2-COOH is a linker molecule that contains the TLR4 inhibitor TLR4-IN-C34. TLR4-IN-C34 inhibits TLR4 in enterocytes and macrophages, reducing inflammatory responses. The C2-COOH linker provides a functional group for conjugation to other molecules, enabling applications in targeted therapy and gene therapy.
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| ln Vitro |
TLR4-IN-C34, the active component of TLR4-IN-C34-C2-COOH, inhibits TLR4 in enterocytes and macrophages. This inhibition reduces systemic inflammation in mouse models of endotoxemia and necrotizing enterocolitis. The C2-COOH linker itself does not contribute to the biological activity but enables conjugation of the TLR4 inhibitor to other molecules for research applications.
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| ln Vivo |
In vivo, TLR4-IN-C34 (the active TLR4 inhibitor component) reduces systemic inflammation in mouse models of endotoxemia and necrotizing enterocolitis. By inhibiting TLR4 in enterocytes and macrophages, it attenuates the inflammatory response in these disease models. The C2-COOH linker enables the conjugation of TLR4-IN-C34 to other molecules for targeted delivery or combination therapies.
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| Enzyme Assay |
In vitro binding and functional assays for TLR4-IN-C34-C2-COOH would be similar to those for the active TLR4 inhibitor component. These assays typically involve treating TLR4-expressing cells (such as enterocytes or macrophages) with the compound and measuring inhibition of LPS-induced TLR4 activation. Readouts include inhibition of NF-κB activation, reduction of pro-inflammatory cytokine production, and other markers of TLR4-mediated signaling.
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| Cell Assay |
Cellular assays for TLR4-IN-C34-C2-COOH involve treating enterocytes or macrophages with the compound and measuring inhibition of TLR4-mediated inflammatory responses. Cells are stimulated with LPS in the presence of increasing concentrations of the compound, and inhibition of NF-κB activation, cytokine production (e.g., TNF-α, IL-6), and other inflammatory markers is measured.
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| Animal Protocol |
In vivo efficacy of TLR4-IN-C34 (the active component) has been evaluated in mouse models of endotoxemia and necrotizing enterocolitis. The compound reduces systemic inflammation in these models. TLR4-IN-C34-C2-COOH, as a linker molecule, is used for conjugation to other molecules for applications such as PROTAC or gene therapy.
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| ADME/Pharmacokinetics |
TLR4-IN-C34-C2-COOH has a molecular formula of C19H29NO11 and a molecular weight of 447.43. It is a linker molecule that incorporates the TLR4 inhibitor TLR4-IN-C34. The compound is supplied with a purity of ≥97%. It is for research use only and is not intended for human therapeutic use.
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| Toxicity/Toxicokinetics |
No specific toxicity data is available for TLR4-IN-C34-C2-COOH. As a linker molecule containing a TLR4 inhibitor, its safety profile would be related to the activity of the TLR4 inhibitor component. Standard preclinical safety studies would be required to evaluate its safety for potential therapeutic applications.
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| References | |
| Additional Infomation |
TLR4-IN-C34-C2-COOH (CAS#: 1159408-54-4) is a linker molecule that incorporates the TLR4 inhibitor TLR4-IN-C34. It has a molecular formula of C19H29NO11 and a molecular weight of 447.43. TLR4-IN-C34 inhibits TLR4 in enterocytes and macrophages and reduces systemic inflammation in mouse models of endotoxemia and necrotizing enterocolitis. The compound is a research tool for TLR4 inhibition and targeted therapy applications and is not approved for clinical use.
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| Molecular Formula |
C19H29NO11
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|---|---|
| Molecular Weight |
447.43
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| Exact Mass |
447.174
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| CAS # |
1159408-54-4
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| PubChem CID |
127243363
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| Appearance |
White to off-white solid powder
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| Density |
1.29±0.1 g/cm3(Predicted)
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| Boiling Point |
634.1±55.0 °C(Predicted)
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| Flash Point |
337.3±31.5 °C
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| Vapour Pressure |
0.0±4.0 mmHg at 25°C
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| Index of Refraction |
1.505
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| LogP |
0.27
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
11
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| Rotatable Bond Count |
14
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| Heavy Atom Count |
31
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| Complexity |
665
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| Defined Atom Stereocenter Count |
5
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| SMILES |
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1OCCCCC(=O)O)COC(=O)C)OC(=O)C)OC(=O)C
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| InChi Key |
CIMKBXFSXWOMDK-IQZDNPOKSA-N
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| InChi Code |
InChI=1S/C19H29NO11/c1-10(21)20-16-18(30-13(4)24)17(29-12(3)23)14(9-28-11(2)22)31-19(16)27-8-6-5-7-15(25)26/h14,16-19H,5-9H2,1-4H3,(H,20,21)(H,25,26)/t14-,16-,17+,18-,19-/m1/s1
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| Chemical Name |
5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoic acid
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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) |
H2O : ~100 mg/mL (~223.50 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 | 2.2350 mL | 11.1749 mL | 22.3499 mL | |
| 5 mM | 0.4470 mL | 2.2350 mL | 4.4700 mL | |
| 10 mM | 0.2235 mL | 1.1175 mL | 2.2350 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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