| Size | Price | Stock | Qty |
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| 5mg |
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| 10mg |
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| 25mg |
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| 50mg | |||
| Other Sizes |
| Targets |
MLN-3126 targets the chemokine receptor 9 (CCR9), a G protein-coupled receptor that is involved in immune cell trafficking. CCR9 is primarily expressed on T cells and is involved in the homing of lymphocytes to the gut. By antagonizing CCR9, MLN-3126 inhibits the migration of immune cells in response to its ligand CCL25, which has implications for inflammatory bowel disease and other inflammatory conditions.
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| ln Vitro |
MLN3126 prevents CCL25-induced calcium mobilization in cells that express CCR9 with an IC50 value of 6.3 nM [1]. MLN3126 exhibits an IC50 of 14.2 nM in its ability to block the binding of biotinylated CCL25 to CCR9[1]. An experiment on cell invasion [1].
In vitro, MLN-3126 inhibits CCL25-induced calcium mobilization and chemotaxis of mouse primary thymocytes with an IC50 of 6.3 nM for calcium influx. This demonstrates its potent antagonistic activity at the CCR9 receptor. The compound's activity is characterized in functional cell-based assays measuring calcium flux and cell migration. |
| ln Vivo |
MLN3126 (2.5% w/w; oral) lowers levels of IFN-γ produced largely by T cells in the colon [1]. MLN3126 (0.05, 0.25 and 1% (w/w); oral) has potential action in the treatment of inflammatory bowel disease (IBD) [1].
Specific in vivo activity data for MLN-3126 are not detailed in the available sources. As an orally active CCR9 antagonist, it would be expected to have effects in animal models of inflammatory bowel disease or other conditions involving CCR9-mediated immune cell trafficking. However, no specific in vivo studies, dosing regimens, or efficacy data are provided in the references cited. |
| Enzyme Assay |
A cell-free assay for MLN-3126 would involve measuring its binding affinity to CCR9 using radioligand binding assays with membrane preparations expressing the receptor. The compound's ability to displace a labeled CCR9 ligand would be measured. However, specific cell-free assay protocols are not detailed in the available sources.
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| Cell Assay |
Cell invasion experiment [1]
Cell Types: mouse thymocytes Tested Concentrations: 0.01, 0.03, 0.1, 0.3, 1, 3 μM Incubation Duration: 90 minutes Experimental Results: Inhibited CCL25-induced chemotaxis of mouse thymocytes. Cellular assays for MLN-3126 typically involve measuring its effects on CCR9-mediated signaling and chemotaxis. Mouse primary thymocytes are treated with the compound, and CCL25-induced calcium mobilization is measured. The compound inhibits calcium influx with an IC50 of 6.3 nM. Chemotaxis assays can also be performed to assess the compound's ability to inhibit cell migration in response to CCL25. |
| Animal Protocol |
Animal/Disease Models: Activated T cell transfer colitis mouse model [1]
Doses: 0.05, 0.25 and 1% (w/w) (approximately 4 g/day) Route of Administration: po (oral gavage); 21-day Experimental Results: By inhibiting T Cells migrate to the colon to block CCR9/CCL25 interaction, thereby ameliorating colitis. In vivo animal experiments for MLN-3126 are not described in the available sources. As an orally active CCR9 antagonist, it could be evaluated in animal models of inflammatory bowel disease, such as the DSS-induced colitis model in mice. However, no specific protocols or data are provided. |
| ADME/Pharmacokinetics |
MLN-3126 has a molecular formula of C21H19ClN2O5S and a molecular weight of 446.90. It is an orally active compound. Specific pharmacokinetic parameters, such as half-life and bioavailability, are not provided in the available sources. The compound appears as a white to off-white solid powder. For storage, the powder should be kept at -20°C for up to 3 years or at 4°C for up to 2 years.
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| Toxicity/Toxicokinetics |
Toxicity data for MLN-3126 are not provided in the available sources. As a research compound, it is intended for research use only and not for human consumption. Standard laboratory safety precautions should be observed when handling this compound.
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| References | |
| Additional Infomation |
MLN-3126 (CAS: 628300-71-0) is an orally active and potent CCR9 antagonist with an IC50 of 6.3 nM for CCL25-induced calcium influx. It is also known as MLN3126. The compound inhibits CCL25-induced calcium mobilization and chemotaxis of mouse primary thymocytes. Its molecular formula is C21H19ClN2O5S and its molecular weight is 446.90. It is not an approved drug and is strictly for research purposes.
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| Molecular Formula |
C21H19CLN2O5S
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|---|---|
| Molecular Weight |
446.903963327408
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| Exact Mass |
446.07
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| CAS # |
628300-71-0
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| PubChem CID |
58119034
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| Appearance |
White to off-white solid powder
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| LogP |
3.7
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
6
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| Rotatable Bond Count |
7
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| Heavy Atom Count |
30
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| Complexity |
667
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| Defined Atom Stereocenter Count |
0
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| SMILES |
ClC1=CC=C(C(=C1)C(C1C=C[N+](=CC=1)[O-])=O)NS(C1C=CC(=CC=1)OC(C)C)(=O)=O
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| InChi Key |
YSCNTJOPTXIIJO-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C21H19ClN2O5S/c1-14(2)29-17-4-6-18(7-5-17)30(27,28)23-20-8-3-16(22)13-19(20)21(25)15-9-11-24(26)12-10-15/h3-14,23H,1-2H3
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| Chemical Name |
N-[4-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]-4-propan-2-yloxybenzenesulfonamide
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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 : ~25 mg/mL (~55.94 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 | 2.2376 mL | 11.1882 mL | 22.3764 mL | |
| 5 mM | 0.4475 mL | 2.2376 mL | 4.4753 mL | |
| 10 mM | 0.2238 mL | 1.1188 mL | 2.2376 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.
Link: https://clinicaltrials.gov/ct2/show/NCT02209506
Conditions:Safety|Tolerability|Pharmacokinetics|PharmacodynamicsLink: https://clinicaltrials.gov/ct2/show/NCT02447458
Conditions:Healthy VolunteersProducts are for research use only; We do not sell to patients
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