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Chemistry

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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

Berzosertib

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 Formula	C₂₄H₂₅N₅O₃S
Molecular Weight	463.6 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	463.16781085 g/mol
Monoisotopic Mass	463.16781085 g/mol
Topological Polar Surface Area	132 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	714
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1