ROR gamma-t-IN-1

Base Information

• Chemical Name: ROR gamma-t-IN-1
• CAS No.: 1426802-50-7
• Molecular Formula: C₂₃H₁₈Cl₂F₃NO₄S
• Molecular Weight: 532.367

Synonyms:N-[2,6-dichloro-2’-(trifluoromethoxy)[1,1‘-biphenyl]-4-yl]-4-(ethylsulfonyl)-benzeneacetamide

Chemical Property of ROR gamma-t-IN-1

Chemical Property:

• Boiling Point: 617.1±55.0 °C(Predicted)
• PKA: 12.33±0.70(Predicted)
• Density: 1.434±0.06 g/cm3(Predicted)
• Storage Temp.: 2-8°C

Purity/Quality:

99%, ^*data from raw suppliers

GSK-805 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Description: GSK805 is a potent, orally bioavailable retinoid-related orphan receptor gamma t (RORγt) inverse agonist that interacts with the receptor''s putative ligand binding domain without exerting significant effects on DNA binding. It inhibits the expression of IL-17 (at 0.5 μM) in na?ve CD4+ T cells activated under Th17-cell-polarizing conditions and affects the broader RORγt-dependent gene network, inhibiting the development and pathogenic function of Th17 cells. GSK805 significantly reduces the severity of experimental autoimmune encephalomyelitis (EAE), a mouse model of multiple sclerosis, when given orally to the hosts at 10 mg/kg daily beginning at the time of disease induction.

Technology Process of ROR gamma-t-IN-1

There total 5 articles about ROR gamma-t-IN-1 which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 89.7%

2-[4-(ethanesulfonyl)phenyl]acetic acid (383135-47-5) + 2,6-dichloro-2’-(trifluoromethoxy)-[1,1’-biphenylyl]-4-amine (1426805-58-4) → N-[2,6-dichloro-2’-(trifluoromethoxy)[1,1‘-biphenyl]-4-yl]-4-(ethylsulfonyl)-benzeneacetamide (1426802-50-7)

Guidance literature:

With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In dichloromethane; at 20 ℃;

DOI:10.1016/j.ejmech.2020.112536

Reference yield: 20.0%

N-(4-bromo-3,5-dichlorophenyl)-2-(4-(ethylsulfonyl)phenyl)acetamide (1426804-89-8) + 2-trifluoromethoxyphenylboronic acid (175676-65-0) → N-[2,6-dichloro-2’-(trifluoromethoxy)[1,1‘-biphenyl]-4-yl]-4-(ethylsulfonyl)-benzeneacetamide (1426802-50-7)

Guidance literature:

With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH₂Cl₂; caesium carbonate; In water; acetonitrile; at 100 ℃; for 0.5h; Sealed tube; Microwave irradiation;

DOI:10.1021/acsmedchemlett.5b00122

Reference yield:

2-[4-(ethanesulfonyl)phenyl]acetic acid (383135-47-5) + 4-bromo-3,5-dichloroaniline (1940-29-0) → N-[2,6-dichloro-2’-(trifluoromethoxy)[1,1‘-biphenyl]-4-yl]-4-(ethylsulfonyl)-benzeneacetamide (1426802-50-7)

Guidance literature:

Multi-step reaction with 2 steps

1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; benzotriazol-1-ol / dichloromethane / 20 °C / Inert atmosphere

2: caesium carbonate; dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH₂Cl₂ / acetonitrile; water / 0.5 h / 100 °C / Sealed tube; Microwave irradiation

With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH₂Cl₂; benzotriazol-1-ol; caesium carbonate; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In dichloromethane; water; acetonitrile;

DOI:10.1021/acsmedchemlett.5b00122

upstream raw materials:

N-(4-bromo-3,5-dichlorophenyl)-2-(4-(ethylsulfonyl)phenyl)acetamide

2-trifluoromethoxyphenylboronic acid

2-[4-(ethanesulfonyl)phenyl]acetic acid

4-bromo-3,5-dichloroaniline

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