Dactolisib

Synopsis, Chemistry

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Also known as: 915019-65-7, Nvp-bez235, Bez235, Nvp-bez 235, Bez-235, 2-methyl-2-(4-(3-methyl-2-oxo-8-(quinolin-3-yl)-2,3-dihydro-1h-imidazo[4,5-c]quinolin-1-yl)phenyl)propanenitrile

Molecular Formula

C₃₀H₂₃N₅O

Molecular Weight

469.5 g/mol

InChI Key

JOGKUKXHTYWRGZ-UHFFFAOYSA-N

FDA UNII

RUJ6Z9Y0DT

Dactolisib is an orally bioavailable imidazoquinoline targeting the phosphatidylinositol 3 kinase (PI3K) and the mammalian target of rapamycin (mTOR), with potential antineoplastic activity. Dactolisib inhibits PI3K kinase and mTOR kinase in the PI3K/AKT/mTOR kinase signaling pathway, which may result in tumor cell apoptosis and growth inhibition in PI3K/mTOR-overexpressing tumor cells. Activation of the PI3K/mTOR pathway promotes cell growth, survival, and resistance to chemotherapy and radiotherapy; mTOR, a serine/threonine kinase downstream of PI3K, may also be activated independent of PI3K.

1 2D Structure

Dactolisib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-methyl-2-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile

2.1.2 InChI

InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3

2.1.3 InChI Key

JOGKUKXHTYWRGZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)(C#N)C1=CC=C(C=C1)N2C3=C4C=C(C=CC4=NC=C3N(C2=O)C)C5=CC6=CC=CC=C6N=C5

2.2 Other Identifiers

2.2.1 UNII

RUJ6Z9Y0DT

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2-methyl-2-(4-(3-methyl-2-oxo-8-(quinolin-3-yl)-2,3-dihydroimidazo(4,5-c)quinolin-1-yl)phenyl)propanenitrile

2. 2-methyl-2-(4-(3-methyl-2-oxo-8-quinolin-3-yl-2,3-dihydro-1h-imidazo(4,5-c)quinolin-1-yl)phenyl)propanenitrile

3. Bez235

4. Nvp Bez235

5. Nvp-bez235

6. Nvpbez235

2.3.2 Depositor-Supplied Synonyms

1. 915019-65-7

2. Nvp-bez235

3. Bez235

4. Nvp-bez 235

5. Bez-235

6. 2-methyl-2-(4-(3-methyl-2-oxo-8-(quinolin-3-yl)-2,3-dihydro-1h-imidazo[4,5-c]quinolin-1-yl)phenyl)propanenitrile

7. Nvpbez235

8. Bez 235

9. Nvp-bez-235

10. Nvp Bez235

11. Bez235 (nvp-bez235)

12. Rtb101

13. Rtb-101

14. Ruj6z9y0dt

15. Nsc-751249

16. Bez235 (nvp-bez235, Dactolisib)

17. Chebi:71952

18. 915019-65-7 (free Base)

19. 2-methyl-2-[4-(3-methyl-2-oxo-8-quinolin-3-yl-2,3-dihydro-imidazo[4,5-c]quinolin-1-yl)-phenyl]-propionitrile

20. S1009

21. 2-methyl-2-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile

22. Nvp-bez235-nx

23. 2-methyl-2-(4-(3-methyl-2-oxo-8-(quinolin-3-yl)-2,3-dihydroimidazo(4,5-c)quinolin-1-yl)phenyl)propanenitrile

24. 2-methyl-2-[4-[3-methyl-2-oxo-8-(quinolin-3-yl)-2,3-dihydroimidazo[4,5-c]quinolin-1-yl]phenyl]propionitrile.

25. 2-methyl-2-{4-[3-methyl-2-oxo-8-(quinolin-3-yl)-2,3-dihydro-1h-imidazo[4,5-c]quinolin-1-yl]phenyl}propanenitrile

26. Dactolisib [usan]

27. Dactolisib [usan:inn]

28. Unii-ruj6z9y0dt

29. Bez235(nvp-bez235)

30. 2-methyl-2-(4-(3-methyl-2-oxo-8-(quinolin-3-yl)-2,3-dihydroimidazo[4,5-c]quinolin-1-yl)phenyl)propanenitrile

31. 2-methyl-2-[4-[3-methyl-2-oxo-8-(quinolin-3-yl)-2,3-dihydroimidazo[4,5-c]quinolin-1-yl]phenyl]propionitrile

32. Kinome_2911

33. Ct-bez

34. Dactolisib (bez235)

35. Dactolisib; Bez-235

36. Dactolisib [inn]

37. Dactolisib (usan/inn)

38. Nvp-bez235, Free Base

39. Mtor Inhibitor, Bez235

40. Dactolisib [who-dd]

41. Schembl143623

42. Gtpl7950

43. Chembl1879463

44. Bdbm92862

45. Amy2877

46. Dtxsid10238599

47. Ex-a404

48. Bcpp000344

49. Hms3244g21

50. Hms3244g22

51. Hms3244h21

52. Hms3672e19

53. Act04718

54. Bcp00216

55. Bez235 - Nvp-bez235

56. Mfcd10565944

57. Nsc751249

58. Nsc755807

59. Nsc800085

60. Zinc24760115

61. Akos005217097

62. Bcp9000397

63. Ccg-207981

64. Cs-0080

65. Db11651

66. Es-0038

67. Nsc 751249

68. Nsc-755807

69. Nsc-800085

70. Pb26555

71. 2-methyl-2-[3-methyl-2-oxo-8-(3-quinolinyl)-1-imidazo[4,5-c]quinolinyl]propanenitrile

72. Dactolisib (bez235, Nvp-bez235)

73. Ncgc00187481-01

74. Ncgc00187481-02

75. Ncgc00187481-04

76. Ncgc00187481-05

77. Ncgc00187481-06

78. Ncgc00187481-15

79. 2-(4-(2,3-dihydro-3-methyl-2-oxo-8-(quinolin-3-yl)imidazo[4,5-c]quinolin-1-yl)phenyl)-2-methylpropanenitrile

80. 2-methyl-2-(4-(3-methyl-2-oxo-8-quinolin-3-yl-2,3-dihydro-1h-imidazo(4,5-c)quinolin-1-yl)phenyl)propanenitrile

81. Ac-25486

82. Hy-50673

83. Ft-0658563

84. Ec-000.2325

85. D10552

86. J-509915

87. Q4835503

88. Brd-k12184916-001-01-4

89. 1028385-31-0

90. 2-methyl-2-(4-(3-methyl-2-oxo-8-(quinolin-3-yl)-2,3-dihydro-imidazo[4,5-c]quinolin-1-yl)phenyl)propionitrile

91. 2-methyl-2-[4-[3-methyl-2-oxo-8-(3-quinolyl)imidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile

92. 4-[2,3-dihydro-3-methyl-2-oxo-8-(3-quinolinyl)-1h-imidazo[4, 5-c]quinolin-1-yl]-.alpha.,.alpha.-dimethylbenzeneacetonitrile

93. Benzeneacetonitrile, 4-(2,3-dihydro-3-methyl-2-oxo-8-(3-quinolinyl)-1h-imidazo(4,5-c)quinolin-1-yl)-alpha,alpha-dimethyl-

2.4 Create Date

2007-01-03

3 Chemical and Physical Properties

Molecular Formula	C₃₀H₂₃N₅O
Molecular Weight	469.5 g/mol
XLogP3	5.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	469.19026037 g/mol
Monoisotopic Mass	469.19026037 g/mol
Topological Polar Surface Area	73.1 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	872
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