Physicochemical Properties
| Molecular Formula | C21H19CLN2O5S |
| Molecular Weight | 446.903963327408 |
| Exact Mass | 446.07 |
| CAS # | 628300-71-0 |
| PubChem CID | 58119034 |
| Appearance | White to off-white solid powder |
| LogP | 3.7 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 7 |
| Heavy Atom Count | 30 |
| Complexity | 667 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | ClC1=CC=C(C(=C1)C(C1C=C[N+](=CC=1)[O-])=O)NS(C1C=CC(=CC=1)OC(C)C)(=O)=O |
| InChi Key | YSCNTJOPTXIIJO-UHFFFAOYSA-N |
| 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 |
| Chemical Name | N-[4-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]-4-propan-2-yloxybenzenesulfonamide |
| HS Tariff Code | 2934.99.9001 |
| 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) |
Biological Activity
| 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]. |
| 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]. |
| 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. |
| 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. |
| References |
[1]. MLN3126, an antagonist of the chemokine receptor CCR9, ameliorates inflammation in a T cell mediated mouse colitis model. Int Immunopharmacol. 2018 Jul;60:160-169. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~25 mg/mL (~55.94 mM) |
| 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 (e.g. IP/IV/IM/SC) Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline) *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). 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)] *Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. Injection Formulation 5: 2-Hydroxypropyl-β-cyclodextrin : Saline = 50 : 50 (i.e. 500 μL 2-Hydroxypropyl-β-cyclodextrin → 500 μL Saline) Injection Formulation 6: DMSO : PEG300 : castor oil : Saline = 5 : 10 : 20 : 65 (i.e. 50 μL DMSO → 100 μLPEG300 → 200 μL castor oil → 650 μL Saline) Injection Formulation 7: Ethanol : Cremophor : Saline = 10： 10 : 80 (i.e. 100 μL Ethanol → 100 μL Cremophor → 800 μL Saline) Injection Formulation 8: Dissolve in Cremophor/Ethanol (50 : 50), then diluted by Saline Injection Formulation 9: EtOH : Corn oil = 10 : 90 (i.e. 100 μL EtOH → 900 μL Corn oil) Injection Formulation 10: EtOH : PEG300：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL EtOH → 400 μLPEG300 → 50 μL Tween 80 → 450 μL 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). Oral Formulation 3: Dissolved in PEG400 Oral Formulation 4: Suspend in 0.2% Carboxymethyl cellulose Oral Formulation 5: Dissolve in 0.25% Tween 80 and 0.5% Carboxymethyl cellulose Oral Formulation 6: Mixing with food powders Note: Please be aware that the above formulations are for reference only. InvivoChem strongly recommends customers to read literature methods/protocols carefully before determining which formulation you should use for in vivo studies, as different compounds have different solubility properties and have to be formulated differently. (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 |