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    CAS1187431-43-1

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1187431-43-1, Trametinib dmso solvate, Trametinib dmso, Gsk1120212b, Trametinib (dmso solvate), Unii-bsb9vj5tut
    Molecular Formula
    C28H29FIN5O5S
    Molecular Weight
    693.5  g/mol
    InChI Key
    OQUFJVRYDFIQBW-UHFFFAOYSA-N
    FDA UNII
    BSB9VJ5TUT
    Trametinib Dimethyl Sulfoxide is a dimethyl sulfoxide (DMSO) solvated form of trametinib, an orally bioavailable inhibitor of mitogen-activated protein kinase kinase (MAP2K; MAPK/ERK kinase; MEK) 1 and 2, with potential antineoplastic activity. Upon oral administration, trametinib specifically binds to and inhibits MEK 1 and 2, resulting in an inhibition of growth factor-mediated cell signaling and cellular proliferation in various cancers. MEK 1 and 2, dual specificity serine/threonine and tyrosine kinases often upregulated in various cancer cell types, play a key role in the activation of the RAS/RAF/MEK/ERK signaling pathway that regulates cell growth.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide;methylsulfinylmethane
    2.1.2 InChI
    InChI=1S/C26H23FIN5O4.C2H6OS/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34;1-4(2)3/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34);1-2H3
    2.1.3 InChI Key
    OQUFJVRYDFIQBW-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C2C(=C(N(C1=O)C)NC3=C(C=C(C=C3)I)F)C(=O)N(C(=O)N2C4=CC=CC(=C4)NC(=O)C)C5CC5.CS(=O)C
    2.2 Other Identifiers
    2.2.1 UNII
    BSB9VJ5TUT
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 1187431-43-1

    2. Trametinib Dmso Solvate

    3. Trametinib Dmso

    4. Gsk1120212b

    5. Trametinib (dmso Solvate)

    6. Unii-bsb9vj5tut

    7. Chebi:75991

    8. Bsb9vj5tut

    9. Gsk-1120212b

    10. Trametinib Dimethyl Sulfoxide [usan]

    11. N-(3-(3-cyclopropyl-5-((2-fluoro-4-iodophenyl)amino)-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2h)-yl)phenyl)acetamide Compound With (methylsulfinyl)methane (1:1)

    12. Mekinst

    13. N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide;methylsulfinylmethane

    14. Mekinist (tn)

    15. Schembl1516331

    16. Chembl2105741

    17. Dtxsid30152223

    18. Jtp-74057 (dmso Solvate)

    19. Amy30057

    20. Bcp06093

    21. Ex-a5800

    22. Gsk-1120212 (dmso Solvate)

    23. Hy-10999a

    24. Mfcd21609250

    25. S4484

    26. Cs-0061

    27. Ac-30850

    28. As-17069

    29. Trametinib Dimethyl Sulfoxide (jan/usan)

    30. Trametinib Dimethyl Sulfoxide [mi]

    31. Trametinib Dimethyl Sulfoxide [jan]

    32. Ft-0696678

    33. Trametinib Dimethyl Sulfoxide [who-dd]

    34. D10176

    35. Trametinib Dimethyl Sulfoxide [orange Book]

    36. J-524976

    37. Q27145671

    38. Gsk-1120212 Dmso Solvate;jtp-74057 Dmso Solvate

    39. Acetamide, N-(3-(3-cyclopropyl-5-((2-fluoro-4-iodophenyl)amino)-3,4,6,7-tetrahydro-6,8- Dimethyl-2,4,7-trioxopyrido(4,3-d)pyrimidin-1(2h)-yl)phenyl)-, Compd. With 1,1'- Sulfinylbis(methane) (1:1)

    40. Acetamide, N-(3-(3-cyclopropyl-5-((2-fluoro-4-iodophenyl)amino)-3,4,6,7-tetrahydro-6,8-dimethyl-2,4,7-trioxopyrido(4,3-d)pyrimidin-1(2h)-yl)phenyl)-, Compd. With 1,1'-sulfinylbis(methane) (1:1)

    41. Equimolecular Combination Of N-(3-(3-cyclopropyl-5-((2-fluoro-4-iodophenyl)amino)-6,8- Dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido(4,3-d)pyrimidin-1(2h)- Yl)phenyl)acetamide With Dimethyl-lambda(sup 4)-sulfanone

    42. N-(3-(3-cyclopropyl-5-((2-fluoro-4-iodophenyl)amino)-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2h)-yl)phenyl)acetamide Dimethyl Sulfoxide Complex

    43. N-(3-(3-cyclopropyl-5-((2-fluoro-4-iodophenyl)amino)-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2h)-yl)phenyl)acetamide(methylsulfinyl)methane

    44. N-(3-{3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-6,8-dimethyl-2,4,7-trioxo-1h,2h,3h,4h,6h,7h-pyrido[4,3-d]pyrimidin-1-yl}phenyl)acetamide; Methanesulfinylmethane

    45. N-(3-{3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2h)-yl}phenyl)acetamide--(methylsulfinyl)methane (1/1)

    2.4 Create Date
    2011-04-04
    3 Chemical and Physical Properties
    Molecular Weight 693.5 g/mol
    Molecular Formula C28H29FIN5O5S
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count5
    Exact Mass693.09182 g/mol
    Monoisotopic Mass693.09182 g/mol
    Topological Polar Surface Area138 Ų
    Heavy Atom Count41
    Formal Charge0
    Complexity1120
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2