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    Radotinib

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 926037-48-1, Supect, Iy-5511, Radotinib [inn], Iy5511, Radotinib(iy-5511)
    Molecular Formula
    C27H21F3N8O
    Molecular Weight
    530.5  g/mol
    InChI Key
    DUPWHXBITIZIKZ-UHFFFAOYSA-N
    FDA UNII
    I284LJY110
    Radotinib is under investigation for the treatment of Leukemia, Myelogenous, Chronic, BCR-ABL Positive.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyrazin-2-ylpyrimidin-2-yl)amino]benzamide
    2.1.2 InChI
    InChI=1S/C27H21F3N8O/c1-16-3-4-18(9-23(16)37-26-33-6-5-22(36-26)24-13-31-7-8-32-24)25(39)35-20-10-19(27(28,29)30)11-21(12-20)38-14-17(2)34-15-38/h3-15H,1-2H3,(H,35,39)(H,33,36,37)
    2.1.3 InChI Key
    DUPWHXBITIZIKZ-UHFFFAOYSA-N
    2.1.4 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
    2.2 Other Identifiers
    2.2.1 UNII
    I284LJY110
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 4-methyl-n-(3-(4-methylimidazol-1-yl)-5-trifluoromethylphenyl)-3-(4-pyrazin-2-ylpyrimidin-2-ylamino)benzamide

    2. 4-methyl-n-(3-(4-methylimidazol-1-yl)-5-trifluoromethylphenyl)-3-(4-pyrazin-2-ylpyrimidin-2-ylamino)benzamide Hydrochloride

    3. Iy5511

    4. Iy5511hcl

    2.3.2 Depositor-Supplied Synonyms

    1. 926037-48-1

    2. Supect

    3. Iy-5511

    4. Radotinib [inn]

    5. Iy5511

    6. Radotinib(iy-5511)

    7. 4-methyl-n-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyrazin-2-ylpyrimidin-2-yl)amino]benzamide

    8. I284ljy110

    9. 926037-48-1 (free Base)

    10. 4-methyl-n-[3-(4-methyl-1h-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-{[4-(pyrazin-2-yl)pyrimidin-2-yl]amino}benzamide

    11. 4-methyl-n-(3-(4-methylimidazol-1-yl)-5-trifluoromethylphenyl)-3-(4-(pyrazin-2-yl)pyrimidin-2-ylamino)benzamide

    12. Iy5511hcl

    13. 4-methyl-n-(3-(4-methyl-1h-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-((4-(pyrazin-2-yl)pyrimidin-2-yl)amino)benzamide

    14. Unii-i284ljy110

    15. Radotinib [mi]

    16. Radotinib (iy-5511)

    17. Radotinib; Iy-5511;

    18. Radotinib [who-dd]

    19. Gtpl7814

    20. Schembl3359952

    21. Chembl4297524

    22. Dtxsid90239069

    23. Bcp12554

    24. Ex-a1035

    25. Mfcd27956910

    26. Nsc800989

    27. S8134

    28. Zinc59749972

    29. Akos026750428

    30. Akos032950010

    31. Ccg-269914

    32. Db12323

    33. Iy 5511

    34. Nsc-800989

    35. Sb11083

    36. Ncgc00390586-01

    37. Ncgc00481590-01

    38. Ac-30633

    39. As-55884

    40. Da-40474

    41. Kb-146009

    42. B5846

    43. Ft-0700508

    44. A13029

    45. 2?,3?,17?-trihydroxy-7?-6-oxo-5?-androstan

    46. J-690392

    47. Q15269680

    48. Benzamide, 4-methyl-n-(3-(4-methyl-1h-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-((4-(2-pyrazinyl)-2-pyrimidinyl)amino)-

    2.4 Create Date
    2007-05-22
    3 Chemical and Physical Properties
    Molecular Weight 530.5 g/mol
    Molecular Formula C27H21F3N8O
    XLogP33.9
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count6
    Exact Mass530.17904181 g/mol
    Monoisotopic Mass530.17904181 g/mol
    Topological Polar Surface Area111 Ų
    Heavy Atom Count39
    Formal Charge0
    Complexity818
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Drug and Medication Information
    4.1 Drug Indication

    Radotinib is indicated for the treatment of different types of cancer, most notably Philadelphia chromosome-positive (Ph+) chronic myeloid leukemia (CML) with resistance or intolerance of other Bcr-Abl tyrosine-kinase inhibitors, such as patients resistant or intolerant to imatinib.

    5 Pharmacology and Biochemistry
    5.1 Mechanism of Action

    Philadelphia chromosome positive (Ph+) leukemia is driven by the constitutive enzymatic activity of the BCR-ABL1 fusion kinase. Tyrosine kinase inhibitors (TKIs) that block the activity of BCR-ABL1 are successfully used clinically to treat chronic myeloid leukemia (CML) and Philadelphia chromosome-positive acute lymphoblastic leukemia (Ph+ ALL).