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    Volasertib

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    DIGITAL CONTENT

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    2D Structure
    Also known as: 755038-65-4, Bi 6727, Volasertib (bi 6727), Bi-6727, Bi6727 (volasertib), Volasertib [usan]
    Molecular Formula
    C34H50N8O3
    Molecular Weight
    618.8  g/mol
    InChI Key
    SXNJFOWDRLKDSF-XKHVUIRMSA-N
    FDA UNII
    6EM57086EA
    Volasertib is a dihydropteridinone Polo-like kinase 1 (Plk1) inhibitor with potential antineoplastic activity. Volasertib selectively inhibits Plk1, inducing selective G2/M arrest followed by apoptosis in a variety of tumor cells while causing reversible cell arrest at the G1 and G2 stage without apoptosis in normal cells. Plk1, named after the polo gene of Drosophila melanogaster, is a serine/threonine protein kinase involved in regulating mitotic spindle function in a non-ATP competitive manner.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-4-[[(7R)-7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl]amino]-3-methoxybenzamide
    2.1.2 InChI
    InChI=1S/C34H50N8O3/c1-6-28-33(44)39(4)29-20-35-34(38-31(29)42(28)22(2)3)37-27-14-9-24(19-30(27)45-5)32(43)36-25-10-12-26(13-11-25)41-17-15-40(16-18-41)21-23-7-8-23/h9,14,19-20,22-23,25-26,28H,6-8,10-13,15-18,21H2,1-5H3,(H,36,43)(H,35,37,38)/t25?,26?,28-/m1/s1
    2.1.3 InChI Key
    SXNJFOWDRLKDSF-XKHVUIRMSA-N
    2.1.4 Canonical SMILES
    CCC1C(=O)N(C2=CN=C(N=C2N1C(C)C)NC3=C(C=C(C=C3)C(=O)NC4CCC(CC4)N5CCN(CC5)CC6CC6)OC)C
    2.1.5 Isomeric SMILES
    CC[C@@H]1C(=O)N(C2=CN=C(N=C2N1C(C)C)NC3=C(C=C(C=C3)C(=O)NC4CCC(CC4)N5CCN(CC5)CC6CC6)OC)C
    2.2 Other Identifiers
    2.2.1 UNII
    6EM57086EA
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Bi 6727

    2. Bi-6727

    2.3.2 Depositor-Supplied Synonyms

    1. 755038-65-4

    2. Bi 6727

    3. Volasertib (bi 6727)

    4. Bi-6727

    5. Bi6727 (volasertib)

    6. Volasertib [usan]

    7. 6em57086ea

    8. Volasertib (usan)

    9. Bi6727

    10. Bi6727(volasertib)

    11. Benzamide, N-(trans-4-(4-(cyclopropylmethyl)-1-piperazinyl)cyclohexyl)-4-(((7r)-7-ethyl-5,6,7,8-tetrahydro-5-methyl-8-(1-methylethyl)-6-oxo-2-pteridinyl)amino)-3-methoxy-

    12. N-((1s,4s)-4-(4-(cyclopropylmethyl)piperazin-1-yl)cyclohexyl)-4-(((r)-7-ethyl-8-isopropyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl)amino)-3-methoxybenzamide

    13. N-(trans-4-(4-(cyclopropylmethyl)piperazin-1-yl)cyclohexyl)-4-(((r)-7-ethyl-8-isopropyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl)amino)-3-methoxybenzamide

    14. N-{trans-4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl}-4-{[(7r)-7-ethyl-5-methyl-8-(1-methylethyl)-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxybenzamide

    15. Volasertib [usan:inn]

    16. Unii-6em57086ea

    17. Ibi

    18. N-(trans-4-(4-(cyclopropylmethyl)piperazin-1-yl)cyclohexyl)-4-(((7r)-7-ethyl-5-methyl-8-(1-methylethyl)-6-oxo-5,6,7,8-tetrahydropteridin-2-yl)amino)-3-methoxybenzamide

    19. Bi6727,volasertib

    20. Volasertib(bi6727)

    21. Volasertib [inn]

    22. Bi6727 - Volasertib

    23. Volasertib [who-dd]

    24. Mls006011195

    25. Schembl738946

    26. Gtpl7947

    27. Schembl2169101

    28. Schembl9888052

    29. Chembl1233528

    30. Chembl4284151

    31. Schembl21916558

    32. Bcpp000341

    33. Dtxsid801099395

    34. Dtxsid901025694

    35. Bcp02405

    36. Ex-a1364

    37. Bdbm50402023

    38. Mfcd20926414

    39. Nsc757149

    40. Nsc800965

    41. S2235

    42. Zinc39716290

    43. Akos030257530

    44. Zinc100071772

    45. Zinc248087828

    46. Bcp9000403

    47. Ccg-264952

    48. Cs-0274

    49. Db12062

    50. Nsc-757149

    51. Nsc-800965

    52. Ncgc00263087-01

    53. Ncgc00263087-02

    54. Ncgc00263087-03

    55. Ncgc00263087-12

    56. Ncgc00263087-15

    57. Ncgc00485964-01

    58. Ac-32844

    59. As-16996

    60. Hy-12137

    61. N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-4-[[(7r)-7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7h-pteridin-2-yl]amino]-3-methoxybenzamide

    62. Smr004702964

    63. Sw218140-2

    64. D10182

    65. Sr-03000003275

    66. Q7939986

    67. Sr-03000003275-1

    68. 755038-54-1

    69. N-((trans)-4-(4-(cyclopropylmethyl)piperazin-1-yl)cyclohexyl)-4-((r)-7-ethyl-8-isopropyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-ylamino)-3-methoxybenzamide

    70. N-[cis-4-[4-(cyclopropylmethyl)-1-piperazinyl]cyclohexyl]-4-[[(7r)-7-ethyl-5,6,7,8-tetrahydro-5-methyl-8-(1-methylethyl)-6-oxo-2-pteridinyl]amino]-3-methoxybenzamide

    71. N-[trans-4-[4-(cyclopropylmethyl)-1-piperazinyl]cyclohexyl]-4-[[(7r)-7-ethyl-5,6,7,8-tetrahydro-5-methyl-8-(1-methylethyl)-6-oxo-2-pteridinyl]amino]-3-methoxybenzamide

    2.4 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 618.8 g/mol
    Molecular Formula C34H50N8O3
    XLogP34.6
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count10
    Exact Mass618.40058749 g/mol
    Monoisotopic Mass618.40058749 g/mol
    Topological Polar Surface Area106 Ų
    Heavy Atom Count45
    Formal Charge0
    Complexity996
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    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

    Treatment of acute myeloid leukaemia