Radotinib

Base Information

• Chemical Name: Radotinib
• CAS No.: 926037-48-1
• Molecular Formula: C₂₇H₂₁F₃N₈O
• Molecular Weight: 530.512
• UNII: I284LJY110
• ChEMBL ID: CHEMBL4297524
• DSSTox Substance ID: DTXSID90239069
• Metabolomics Workbench ID: 153334
• NCI Thesaurus Code: C98110
• Pharos Ligand ID: H8X476HR3WVL
• Wikidata: Q15269680
• Wikipedia: Radotinib
• Mol file: 926037-48-1.mol

Synonyms:4-methyl-N-(3-(4-methylimidazol-1-yl)-5-trifluoromethylphenyl)-3-(4-pyrazin-2-ylpyrimidin-2-ylamino)benzamide;4-methyl-N-(3-(4-methylimidazol-1-yl)-5-trifluoromethylphenyl)-3-(4-pyrazin-2-ylpyrimidin-2-ylamino)benzamide hydrochloride;IY5511;IY5511HCl;radotinib

Chemical Property of Radotinib

Chemical Property:

• PKA: 12.94±0.70(Predicted)
• PSA: 114.00000
• Density: 1.40±0.1 g/cm3(Predicted)
• LogP: 6.20780
• Solubility.: ≥26.55 mg/mL in DMSO; insoluble in EtOH; insoluble in H2O
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 6
• Exact Mass: 530.17904181
• Heavy Atom Count: 39
• Complexity: 818

Purity/Quality:

99%, ^*data from raw suppliers

Radotinib ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)NC4=NC=CC(=N4)C5=NC=CN=C5
• Recent ClinicalTrials: Randomized Evaluation of Radotinib Versus Imatinib in Phase III Study for Efficacy With Chinese Patients (RERISE China)
• Description: Radotinib, an inhibitor of Bcr–Abl tyrosine kinase,was approved in January 2012 in Korea as a second-line treatment for chronic myeloid leukemia (CML). Radotinib is a TKI with a similar structure to the second-generation TKI, nilotinib, in which a pyridyl group has been replaced with a pyrazinemoiety. The in vitro activity of radotinib against a variety of tumor cell lines is disclosed in an issued patent. Radotinib was significantly more potent than imatinib in all of the cell lines tested. The synthesis of radotinib via amide coupling is described in the patent literature.
• Uses: Radotinib is tyrosine kinase inhibitor. In a biological study, it can induce cytotoxicity in c-KIT-positive malignancies including acute myeloid leukemia and small cell lung cancer in human making it potential target agent for treatment of such malignancies. It is a COVID19-related research product.
• Indications: Radotinib (Supect(R), Il-Yang Pharmaceutical) is a Bcr–Abl inhibitor that was approved in South Korea in 2012 for the treatment of imatinib-resistant CML. Radotinib, which has a terminal 4-(pyridine-2-yl) pyrimidine moiety, was developed based on the previously approved Bcr–Abl inhibitors nilotinib. Radotinib has equivalent efficacy with that of other second-generation Bcr–Abl inhibitors and is well tolerated in chronic-phase CML patients. The lower cost of radotinib compared with other FDA-approved Bcr–Abl inhibitors makes it an attractive alternative for the treatment of CML in developing nations.

Technology Process of Radotinib

There total 7 articles about Radotinib 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: 97.4%

4-methyl-N-[3-(4-methyl-1H-imidazolyl)-5-trifluoromethylphenyl]-3-guanidinobenzamide nitrate + 3-dimethylamino-1-(3-pyrazinyl)-2-propene-1-one (111781-53-4) → Radotinib (926037-48-1)

Guidance literature:

With sodium hydroxide; In ethanol; for 32h; Reflux;

Reference yield: 85.0%

3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline (641571-11-1) + 4-methyl-3-(4-pyrazine-2-yl-pyrimidine-2-yl-amino)-benzoic acid ethyl ester (926038-04-2) → Radotinib (926037-48-1)

Guidance literature:

3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline; With potassium tert-butylate; In tetrahydrofuran; at -20 ℃; for 0.5h;

4-methyl-3-(4-pyrazine-2-yl-pyrimidine-2-yl-amino)-benzoic acid ethyl ester; In tetrahydrofuran; at -20 - 20 ℃;

Reference yield: 83.0%

3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline (641571-11-1) + 4-methyl-3-(4-pyrazine-2-yl-pyrimidine-2-yl-amino)-benzoic acid methyl ester (1207665-71-1) → Radotinib (926037-48-1)

Guidance literature:

3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline; With potassium tert-butylate; In tetrahydrofuran; at -20 ℃; for 0.5h;

4-methyl-3-(4-pyrazine-2-yl-pyrimidine-2-yl-amino)-benzoic acid methyl ester; In tetrahydrofuran; at -20 - 20 ℃; Product distribution / selectivity;

upstream raw materials:

3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline

4-methyl-3-(4-pyrazine-2-yl-pyrimidine-2-yl-amino)-benzoic acid ethyl ester

4-methyl-3-(4-pyrazine-2-yl-pyrimidine-2-yl-amino)-benzoic acid methyl ester

4-methyl-3-(4-pyrazine-2-yl-pyrimidine-2-yl-amino)-benzoic acid phenyl ester

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