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    Alisertib

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    2D Structure
    Also known as: 1028486-01-2, Mln8237, Mln-8237, Mln 8237, Mln8237 (alisertib), 4-((9-chloro-7-(2-fluoro-6-methoxyphenyl)-5h-benzo[c]pyrimido[4,5-e]azepin-2-yl)amino)-2-methoxybenzoic acid
    Molecular Formula
    C27H20ClFN4O4
    Molecular Weight
    518.9  g/mol
    InChI Key
    ZLHFILGSQDJULK-UHFFFAOYSA-N
    FDA UNII
    T66ES73M18
    Alisertib is a second-generation, orally bioavailable, highly selective small molecule inhibitor of the serine/threonine protein kinase Aurora A kinase with potential antineoplastic activity. Alisertib binds to and inhibits Aurora A kinase, which may result in disruption of the assembly of the mitotic spindle apparatus, disruption of chromosome segregation, and inhibition of cell proliferation. Aurora A kinase localizes to the spindle poles and to spindle microtubules during mitosis, and is thought to regulate spindle assembly. Aberrant expression of Aurora kinases occurs in a wide variety of cancers, including colon and breast cancers.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid
    2.1.2 InChI
    InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)
    2.1.3 InChI Key
    ZLHFILGSQDJULK-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC1=C(C(=CC=C1)F)C2=NCC3=CN=C(N=C3C4=C2C=C(C=C4)Cl)NC5=CC(=C(C=C5)C(=O)O)OC
    2.2 Other Identifiers
    2.2.1 UNII
    T66ES73M18
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Mln 8237

    2. Mln-8237

    3. Mln8237

    2.3.2 Depositor-Supplied Synonyms

    1. 1028486-01-2

    2. Mln8237

    3. Mln-8237

    4. Mln 8237

    5. Mln8237 (alisertib)

    6. 4-((9-chloro-7-(2-fluoro-6-methoxyphenyl)-5h-benzo[c]pyrimido[4,5-e]azepin-2-yl)amino)-2-methoxybenzoic Acid

    7. Alisertib [usan]

    8. 4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5h-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic Acid

    9. Chembl483158

    10. T66es73m18

    11. Alisertib (usan)

    12. 4-((9-chloro-7-(2-fluoro-6-methoxyphenyl)-5h-benzo[c]pyrimido-[4,5-e]azepin-2-yl)amino)-2-methoxybenzoic Acid

    13. 4-{[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5h-pyrimido[5,4-d][2]benzazepin-2-yl]amino}-2-methoxybenzoic Acid

    14. Benzoic Acid, 4-((9-chloro-7-(2-fluoro-6-methoxyphenyl)-5h-pyrimido(5,4-d)(2)benzazepin-2-yl)amino)-2-methoxy-

    15. Alisertib [usan:inn]

    16. Unii-t66es73m18

    17. Mln8237,alisertib

    18. Kinome_3770

    19. Alisertib [inn]

    20. Alisertib; Mln8237

    21. Alisertib (mln8237)

    22. Mln8237 - Alisertib

    23. Alisertib [who-dd]

    24. Mls006011041

    25. Schembl855823

    26. Gtpl7790

    27. Dtxsid30145539

    28. Ex-a024

    29. Min8237

    30. Chebi:125628

    31. Hms3654e08

    32. Hms3673i07

    33. Hms3743e17

    34. Amy24201

    35. Bcp01823

    36. Bdbm50277545

    37. Mfcd16621243

    38. Nsc759677

    39. Nsc799329

    40. S1133

    41. Zinc40939534

    42. Akos015924647

    43. Bcp9000956

    44. Ccg-264832

    45. Cs-0106

    46. Db05220

    47. Mln 8237 (contain 10% Dmso)

    48. Nsc-759677

    49. Nsc-799329

    50. Sb16658

    51. Ncgc00263271-01

    52. Ncgc00263271-02

    53. Ncgc00263271-10

    54. 4-(9-chloro-7-(2-fluoro-6-methoxyphenyl)-5h-benzo[c]pyrimido[4,5-e]azepin-2-ylamino)-2-methoxybenzoic Acid

    55. Ac-25236

    56. As-17005

    57. Hy-10971

    58. Smr004702834

    59. Ft-0672433

    60. Sw219771-1

    61. D10085

    62. J-514220

    63. Brd-k75295174-001-03-5

    64. Q15633917

    65. 4-((9-chloro-7-(2-fluoro-6-methoxyphenyl)-5h-benzo[c]pyrimido-[4,5-e]azepin-2-yl)amino)-2-methoxy Mln 8237 (contain 10% Dmso)

    66. 4-((9-chloro-7-(2-fluoro-6-methoxyphenyl)-5h-pyrimido(5,4-d)(2)benzazepin-2-yl)amino)-2-methoxy-benzoic Acid

    67. 4-(9-chloro-7-(2-fluoro-6-methoxyphenyl)-5h-benzo[e]pyrimido[5,4-c]azepin-2-ylamino)-2-methoxybenzoic Acid

    68. 4-{[9-chloro-7-(2-fluoro-6-methoxyphenyl) -5h-pyrimido[5,4-d][2]benzazepin-2-yl]amino}-2-methoxybenzoic Acid

    69. A5b

    2.4 Create Date
    2008-05-05
    3 Chemical and Physical Properties
    Molecular Weight 518.9 g/mol
    Molecular Formula C27H20ClFN4O4
    XLogP35
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count6
    Exact Mass518.1157110 g/mol
    Monoisotopic Mass518.1157110 g/mol
    Topological Polar Surface Area106 Ų
    Heavy Atom Count37
    Formal Charge0
    Complexity836
    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

    For the treatment of various forms of cancer.