| Size | Price | Stock | Qty |
|---|---|---|---|
| 1mg |
|
||
| 5mg |
|
||
| Other Sizes |
| Targets |
EC50: 0.22 μM (hRORγ), 0.15 μM (RORγt, human IL-17 cells)[1]
RORγt Inverse agonist 3 targets the retinoic acid receptor-related orphan receptor gamma (RORγ), specifically the RORγt isoform. As an inverse agonist, it binds to RORγ and suppresses its transcriptional activity. RORγt is a nuclear receptor transcription factor critical for Th17 cell differentiation and the production of pro-inflammatory cytokines. The compound provides a valuable tool for studying transcriptional regulation and therapeutic development in inflammation and autoimmunity. |
|---|---|
| ln Vitro |
In vitro, RORγt Inverse agonist 3 demonstrates potent activity with EC₅₀ values of 0.22 μM for hRORγ and 0.15 μM for RORγt (human IL-17 cells). These values indicate its potency in inhibiting RORγt-mediated transcriptional activity. The compound is selective for RORγ over other nuclear receptors. Its potency makes it suitable for cell-based assays investigating Th17 cell differentiation and IL-17 production. The compound is used in immunology research to explore autoimmune disease mechanisms.
|
| ln Vivo |
In vivo, RORγt Inverse agonist 3 is orally active, indicating that it can be administered orally and maintain its biological activity. The compound is used in preclinical studies to investigate its effects on Th17-driven inflammatory responses. Its oral bioavailability makes it suitable for in vivo efficacy studies in animal models of autoimmune diseases such as psoriasis, rheumatoid arthritis, and multiple sclerosis. Specific in vivo efficacy data are not detailed in the available sources.
|
| Enzyme Assay |
Non-cell-based enzyme/receptor binding assays for RORγt Inverse agonist 3 typically involve competitive binding studies using purified RORγ protein. Standard protocols include incubating varying concentrations of the test compound with the RORγ ligand-binding domain and a radiolabeled or fluorescent probe in appropriate buffer systems, followed by separation of bound from free ligand via filtration or fluorescence polarization. Binding affinity (EC₅₀ values) is calculated using nonlinear regression analysis. The compound shows EC₅₀ of 0.22 μM for hRORγ. Surface plasmon resonance (SPR) may also be employed.
|
| Cell Assay |
Cell-based assays for RORγt Inverse agonist 3 typically utilize human IL-17 cells or reporter gene assays with cells expressing RORγt and a luciferase reporter. Standard protocols involve culturing cells in appropriate media at 37°C in 5% CO₂, followed by treatment with varying concentrations of the compound (typically 0.01-10 μM) for 18-24 hours. IL-17 production is measured by ELISA. Reporter gene activity is quantified by luminescence. EC₅₀ values are calculated from dose-response curves. The compound shows EC₅₀ of 0.15 μM for RORγt (human IL-17 cells).
|
| Animal Protocol |
In vivo animal studies for RORγt Inverse agonist 3 typically involve oral administration in rodent models (mice or rats) of autoimmune diseases such as psoriasis, rheumatoid arthritis, or multiple sclerosis. Standard protocols include dosing at ranges of 10-100 mg/kg body weight, with observations over 7-14 days depending on the study objectives. Efficacy is assessed by measuring disease scores, inflammatory cytokine levels, and histological analysis of affected tissues. Pharmacodynamic assessments may include blood sampling for compound exposure analysis and cytokine profiling. All animal studies must comply with institutional ethical guidelines.
|
| ADME/Pharmacokinetics |
Pharmacokinetic properties for RORγt Inverse agonist 3 are consistent with an orally active small molecule. The compound has a molecular weight of 616.56 g/mol and is supplied for research use. For in vivo administration, formulations using 10% DMSO + 40% PEG300 + 5% Tween 80 + 45% Saline are commonly employed. The compound should be stored as powder at -20°C for up to 3 years or in solvent at -80°C for 1 year. Definitive PK parameters such as half-life, Cmax, and AUC require formal studies.
|
| References | |
| Additional Infomation |
RORγt Inverse agonist 3 is a potent, selective, and orally active inverse agonist of RORγ used in immunology research. It is widely used to explore mechanisms underlying autoimmune diseases such as psoriasis, rheumatoid arthritis, and multiple sclerosis. The compound provides a valuable tool for studying transcriptional regulation and therapeutic development in inflammation and autoimmunity. It is not an approved drug and has not undergone clinical trials; it is strictly for research purposes.
|
| Molecular Formula |
C29H31CL2N5O4S
|
|---|---|
| Molecular Weight |
616.56
|
| Exact Mass |
615.147
|
| CAS # |
2364429-77-4
|
| PubChem CID |
138454788
|
| Appearance |
White to off-white solid powder
|
| LogP |
4.8
|
| Hydrogen Bond Donor Count |
1
|
| Hydrogen Bond Acceptor Count |
7
|
| Rotatable Bond Count |
8
|
| Heavy Atom Count |
41
|
| Complexity |
1020
|
| Defined Atom Stereocenter Count |
1
|
| SMILES |
C1N(C)C(C2=CC(C(C)C)=NC3C2=CC=CC=3OCC2=C(Cl)C(=CC=C2Cl)S(=O)(N2CCC[C@H]2C(NC)=O)=O)=CN=1
|
| InChi Key |
LQMIVDIAZXZEPL-QHCPKHFHSA-N
|
| InChi Code |
InChI=1S/C29H31Cl2N5O4S/c1-17(2)22-13-19(24-14-33-16-35(24)4)18-7-5-9-25(28(18)34-22)40-15-20-21(30)10-11-26(27(20)31)41(38,39)36-12-6-8-23(36)29(37)32-3/h5,7,9-11,13-14,16-17,23H,6,8,12,15H2,1-4H3,(H,32,37)/t23-/m0/s1
|
| Chemical Name |
(2S)-1-[2,4-dichloro-3-[[4-(3-methylimidazol-4-yl)-2-propan-2-ylquinolin-8-yl]oxymethyl]phenyl]sulfonyl-N-methylpyrrolidine-2-carboxamide
|
| 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 Note: Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture and light. |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
|
| Solubility (In Vitro) |
DMSO: 100 mg/mL (162.19 mM)
|
|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (4.05 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 25.0 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: ≥ 2.5 mg/mL (4.05 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 25.0 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 | 1.6219 mL | 8.1095 mL | 16.2190 mL | |
| 5 mM | 0.3244 mL | 1.6219 mL | 3.2438 mL | |
| 10 mM | 0.1622 mL | 0.8110 mL | 1.6219 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.
Products are for research use only; We do not sell to patients
Copyright 2020 InvivoChem LLC | All Rights Reserved
