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    Berzosertib

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Ve-822, 1232416-25-9, Vx-970, Ve822, Vx970, Ve 822
    Molecular Formula
    C24H25N5O3S
    Molecular Weight
    463.6  g/mol
    InChI Key
    JZCWLJDSIRUGIN-UHFFFAOYSA-N
    FDA UNII
    L423PRV3V3
    Berzosertib is an inhibitor of ataxia telangiectasia and rad3-related (ATR) kinase, a DNA damage response kinase, with potential antineoplastic activity. Upon administration, berzosertib selectively binds to and inhibits ATR kinase activity and prevents ATR-mediated signaling in the ATR-checkpoint kinase 1 (Chk1) signaling pathway. This prevents DNA damage checkpoint activation, disrupts DNA damage repair, and induces tumor cell apoptosis. ATR, a serine/threonine protein kinase upregulated in a variety of cancer cell types, plays a key role in DNA repair, cell cycle progression, and survival; it is activated by DNA damage caused during DNA replication-associated stress.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
    2.1.2 InChI
    InChI=1S/C24H25N5O3S/c1-15(2)33(30,31)19-10-8-18(9-11-19)21-14-27-24(25)23(28-21)22-12-20(29-32-22)17-6-4-16(5-7-17)13-26-3/h4-12,14-15,26H,13H2,1-3H3,(H2,25,27)
    2.1.3 InChI Key
    JZCWLJDSIRUGIN-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)S(=O)(=O)C1=CC=C(C=C1)C2=CN=C(C(=N2)C3=CC(=NO3)C4=CC=C(C=C4)CNC)N
    2.2 Other Identifiers
    2.2.1 UNII
    L423PRV3V3
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 2-pyrazinamine, 3-(3-(4-((methylamino)methyl)phenyl)-5-isoxazolyl)-5-(4-((1-methylethyl)sulfonyl)phenyl)-

    2. 3-(3-(4-((methylamino)methyl)phenyl)-1,2-oxazol-5-yl)-5-(4-(propane-2-sulfonyl)phenyl)pyrazin-2-amine

    3. Ve-822

    4. Vx-970

    2.3.2 Depositor-Supplied Synonyms

    1. Ve-822

    2. 1232416-25-9

    3. Vx-970

    4. Ve822

    5. Vx970

    6. Ve 822

    7. Berzosertib [usan]

    8. Ve-822 (vx-970)

    9. L423prv3v3

    10. M6620

    11. 2-pyrazinamine, 3-(3-(4-((methylamino)methyl)phenyl)-5-isoxazolyl)-5-(4-((1-methylethyl)sulfonyl)phenyl)-

    12. 3-(3-{4-[(methylamino)methyl]phenyl}-1,2-oxazol-5-yl)-5-[4-(propane-2-sulfonyl)phenyl]pyrazin-2-amine

    13. 3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine

    14. 5-(4-(isopropylsulfonyl)phenyl)-3-(3-(4-((methylamino)methyl)phenyl)isoxazol-5-yl)pyrazin-2-amine

    15. M-6620

    16. 3-(3-(4-((methylamino)methyl)phenyl)-1,2-oxazol-5-yl)-5-(4-(propane-2-sulfonyl)phenyl)pyrazin-2-amine

    17. Bdbm50226746

    18. 2-pyrazinamine, 3-[3-[4-[(methylamino)methyl]phenyl]-5-isoxazolyl]-5-[4-[(1-methylethyl)sulfonyl]phenyl]-

    19. 3-[3-[4-[(methylamino)methyl]phenyl]-5-isoxazolyl]-5-[4-[(1-methylethyl)sulfonyl]phenyl]-2-pyrazinamine

    20. 5-(4-(isopropylsulfonyl)phenyl)-3-(3-(4-((methylamino)methyl)phenyl)isoxazol-5-yl)pyrazin-2-amine.

    21. Unii-l423prv3v3

    22. 3-(3-(4-((methylamino)methyl)phenyl)-5-isoxazolyl)-5-(4-((1-methylethyl)sulfonyl)phenyl)-2-pyrazinamine

    23. Vx-970;berzosertib

    24. Berzosertib [inn]

    25. Berzosertib (usan/inn)

    26. Berzosertib (ve-822)

    27. Agn-pc-0cxkb3

    28. Berzosertib [who-dd]

    29. Gtpl8003

    30. Schembl3061890

    31. Chembl3989870

    32. Ex-a529

    33. Chebi:131166

    34. Bdbm350085

    35. Dtxsid601025940

    36. Hms3653c05

    37. Hms3747i11

    38. Bcp07948

    39. Mfcd27976794

    40. Nsc777718

    41. S7102

    42. Us10208027, Compound Ii-1

    43. Us10208027, Compound Ii-2

    44. Us10208027, Compound Ii-3

    45. Us10208027, Compound Ii-4

    46. Vx 970

    47. Zinc96170459

    48. Akos025404905

    49. Ccg-264673

    50. Cs-1861

    51. Db11794

    52. Nsc-777718

    53. Sb17265

    54. Ncgc00386313-07

    55. Ac-32951

    56. As-17041

    57. Da-46989

    58. Hy-13902

    59. Ft-0700136

    60. Sw220202-1

    61. A13289

    62. D11148

    63. A857986

    64. Q27089129

    65. 5-(4-isopropylsulfonylphenyl)-3-[3-[4-(methylaminomethyl)phenyl]isoxazol-5-yl]pyrazin-2-amine

    66. Synthesis Of 3-[3-[4-[dideuterio(methylamino)methyl]phenyl]isoxazol-5-yl]-5-(4-isopropylsulfonylphenyl)pyrazin-2-amine

    2.4 Create Date
    2012-08-20
    3 Chemical and Physical Properties
    Molecular Weight 463.6 g/mol
    Molecular Formula C24H25N5O3S
    XLogP32.3
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count7
    Exact Mass463.16781085 g/mol
    Monoisotopic Mass463.16781085 g/mol
    Topological Polar Surface Area132 Ų
    Heavy Atom Count33
    Formal Charge0
    Complexity714
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1