| Size | Price | Stock | Qty |
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| 5mg |
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| 10mg |
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| 25mg |
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| 50mg |
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| 100mg |
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| 250mg | |||
| Other Sizes |
| Targets |
EBI2 ( IC50 = 1.03 nM )
ML401 selectively targets the EBI2 (GPR183) receptor, a G protein-coupled receptor involved in immune cell trafficking and B-cell migration. It acts as a functional antagonist with an IC₅₀ of 1.03 nM for receptor binding and displays activity in chemotaxis assays with an IC₅₀ of 6 nM. |
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| ln Vitro |
ML401 exhibits no toxicity (>50 μM), and it is non-cytotoxic in MTT in both LnCap and IMR-32 cells (>50 μM) in immortalized Fa2-N4 human hepatocytes[1].
In vitro, ML401 shows potent antagonism of the EBI2/GPR183 receptor with an IC₅₀ of 1.03 nM. It displays activity in chemotaxis assays with an IC₅₀ of 6.24 nM. The compound exhibits a clean profile in selectivity panels and shows no significant cytotoxicity at effective concentrations. |
| ln Vivo |
ML401 exhibits extremely good stability in mouse and human plasma[1].
In vivo activity data for ML401 is limited in publicly available sources. The compound has been developed as a chemical probe to explore the in vivo effects of EBI2 inhibition. It exhibits excellent rodent pharmacokinetics, making it a valuable tool for in vivo studies of EBI2 function. |
| Enzyme Assay |
Non-cellular receptor binding assays for ML401 involve radioligand displacement using membrane preparations expressing the human EBI2/GPR183 receptor. Membranes are incubated with a radiolabeled EBI2 ligand and varying concentrations of ML401. Bound radioactivity is measured by filtration, and IC₅₀ values are calculated from competition binding curves.
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| Cell Assay |
In vitro cellular experiments include chemotaxis assays to assess functional antagonism of EBI2. Cells expressing EBI2 are placed in transwell chambers with a chemoattractant and varying concentrations of ML401. Migrated cells are counted, and IC₅₀ values for inhibition of chemotaxis are calculated. Cytotoxicity is assessed using standard cell viability assays.
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| Animal Protocol |
In vivo animal studies for ML401 involve administration to rodents to study the effects of EBI2 inhibition on immune cell trafficking and related biological processes. The compound exhibits excellent rodent pharmacokinetics and can be used to explore the in vivo role of EBI2 in various disease models.
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| ADME/Pharmacokinetics |
ML401 exhibits excellent rodent pharmacokinetics, making it suitable for in vivo studies. The compound has a molecular weight of 419.7 g/mol (C₂₀H₂₀BrClN₂O). It is soluble in DMSO (10 mM) and is typically formulated for in vivo administration. Storage at -20°C is recommended.
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| Toxicity/Toxicokinetics |
ML401 shows no significant cytotoxicity at effective concentrations. As a selective EBI2/GPR183 antagonist, it is expected to have on-target effects related to immune function. The compound is for research use only and should be handled with appropriate safety precautions.
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| References | |
| Additional Infomation |
ML401 is a potent, selective antagonist of the EBI2 (GPR183) receptor with an IC₅₀ of 1.03 nM. It is a valuable chemical probe for exploring the in vivo effects of EBI2 inhibition in immune cell trafficking and related biological processes. This product is for research purposes only and is not for human therapeutic use.
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| Molecular Formula |
C20H20BRCLN2O
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|---|---|
| Molecular Weight |
419.742603302002
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| Exact Mass |
418.04
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| Elemental Analysis |
C, 57.23; H, 4.80; Br, 19.04; Cl, 8.45; N, 6.67; O, 3.81
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| CAS # |
1597489-14-9
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| PubChem CID |
73169083
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| Appearance |
Off-white to light yellow solid powder
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| LogP |
4.4
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
2
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| Rotatable Bond Count |
4
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| Heavy Atom Count |
25
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| Complexity |
449
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C1CN(CCN1CC2=CC=C(C=C2)Cl)C(=O)/C=C/C3=CC=C(C=C3)Br
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| InChi Key |
NXTNVQJKGHAGAX-BJMVGYQFSA-N
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| InChi Code |
InChI=1S/C20H20BrClN2O/c21-18-6-1-16(2-7-18)5-10-20(25)24-13-11-23(12-14-24)15-17-3-8-19(22)9-4-17/h1-10H,11-15H2/b10-5+
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| Chemical Name |
(E)-3-(4-bromophenyl)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
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| Synonyms |
ML 401; ML-401; ML401
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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: 10.4~42 mg/mL (24.8~100.1 mM)
Ethanol: ~4 mg/mL |
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 1.04 mg/mL (2.48 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 10.4 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 1.04 mg/mL (2.48 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 10.4 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.3824 mL | 11.9121 mL | 23.8243 mL | |
| 5 mM | 0.4765 mL | 2.3824 mL | 4.7649 mL | |
| 10 mM | 0.2382 mL | 1.1912 mL | 2.3824 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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