Resmetirom

Base Information

• Chemical Name: Resmetirom
• CAS No.: 920509-32-6
• Molecular Formula: C₁₇H₁₂Cl₂N₆O₄
• Molecular Weight: 435.226
• UNII: RE0V0T1ES0
• ChEMBL ID: CHEMBL3261331
• Metabolomics Workbench ID: 153806
• NCI Thesaurus Code: C170368
• Nikkaji Number: J3.334.610G
• Wikidata: Q27288071
• Wikipedia: Resmetirom

Synonyms:2-(3,5-dichloro-4-(5-isopropyl-6-oxo-1,6-dihydropyridazin-3-yloxy)phenyl)-3,5-dioxo-2,3,4,5-tetrahydro(1,2,4)triazine-6-carbonitrile;MGL-3196;resmetirom

Chemical Property of Resmetirom

Chemical Property:

• XLogP3: 2.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 434.0297083
• Heavy Atom Count: 29
• Complexity: 878

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C1=CC(=NNC1=O)OC2=C(C=C(C=C2Cl)N3C(=O)NC(=O)C(=N3)C#N)Cl
• Recent ClinicalTrials: A Phase 3 Study to Evaluate the Effect of Resmetirom on Clinical Outcomes in Patients With Well-compensated NASH Cirrhosis (MAESTRO-NASH-OUTCOMES)
• Recent EU Clinical Trials: A Randomized Double-blind Placebo-controlled Phase 3 Study to Evaluate the Effect of Resmetirom on Liver-related Outcomes in Patients with Well-compensated (Child-Pugh A) Non-alcoholic Steatohepatitis (NASH) Cirrhosis (MAESTRO-NASH OUTCOMES)

Technology Process of Resmetirom

There total 15 articles about Resmetirom 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: 64.0%

ethyl (Z)-(2-cyano-2-(2-(3,5-dichloro-4-((5-isopropyl-6-oxo-1,6-dihydropyridazin-3-yl)oxy)phenyl)hydrazineylidene)acetyl)carbamate (1581304-53-1) → 2-[3,5-dichloro-4-[[1,6-dihydro-5-(1-methylethyl)-6-oxo-3-pyridazinyl]oxy]phenyl]-2,3,4,5-tetrahydro-3,5-dioxo-1,2,4-triazine-6-carbonitrile (920509-32-6)

Guidance literature:

With potassium acetate; In N,N-dimethyl acetamide; at 120 ℃; for 2h; Large scale;

Reference yield: 61.0%

ethyl (E)-(2-cyano-2-(2-(3,5-dichloro-4-((5-isopropyl-6-oxo-1,6-dihydropyridazin-3-yl)oxy)phenyl)hydrazineylidene)acetyl)carbamate → 2-[3,5-dichloro-4-[[1,6-dihydro-5-(1-methylethyl)-6-oxo-3-pyridazinyl]oxy]phenyl]-2,3,4,5-tetrahydro-3,5-dioxo-1,2,4-triazine-6-carbonitrile (920509-32-6)

Guidance literature:

With sodium acetate; acetic acid; at 20 - 120 ℃; for 1.5h;

Reference yield: 61.0%

ethyl(2-cyano-2-(2-(3,5-dichloro-4-((5-isopropyl-6-oxo-1,6-dihydropyridazin-3-yl)oxy)phenyl)hydrazono)acetyl)carbamate (920509-33-7) → 2-[3,5-dichloro-4-[[1,6-dihydro-5-(1-methylethyl)-6-oxo-3-pyridazinyl]oxy]phenyl]-2,3,4,5-tetrahydro-3,5-dioxo-1,2,4-triazine-6-carbonitrile (920509-32-6)

Guidance literature:

With sodium acetate; acetic acid; at 20 - 120 ℃; for 1.5h; Inert atmosphere;

DOI:10.1021/jm4019299

upstream raw materials:

6-(4-amino-2,6-dichlorophenoxy)-4-isopropyl-pyridazin-3(2H)-one

N-(3,5-dichloro-4-((5-isopropyl-6-oxo-1,6-dihydropyridazin-3-yl)oxy)phenyl)benzamide

ethyl (Z)-(2-cyano-2-(2-(3,5-dichloro-4-((5-isopropyl-6-oxo-1,6-dihydropyridazin-3-yl)oxy)phenyl)hydrazineylidene)acetyl)carbamate

N-(3,5-dichloro-4-((6-oxo-1,6-dihydropyridazin-3-yl)oxy)phenyl)acetamide

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