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CHEMISTRY
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Synopsis

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Chemistry

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Also known as: 1224844-38-5, Ink-128, Mln0128, Ink 128, Ink128, Tak-228

Molecular Formula

C₁₅H₁₅N₇O

Molecular Weight

309.33 g/mol

InChI Key

GYLDXIAOMVERTK-UHFFFAOYSA-N

FDA UNII

JGH0DF1U03

Sapanisertib is an orally bioavailable inhibitor of raptor-mTOR (TOR complex 1 or TORC1) and rictor-mTOR (TOR complex 2 or TORC2) with potential antineoplastic activity. Sapanisertib binds to and inhibits both TORC1 and TORC2 complexes of mTOR, which may result in tumor cell apoptosis and a decrease in tumor cell proliferation. TORC1 and 2 are upregulated in some tumors and play an important role in the PI3K/Akt/mTOR signaling pathway, which is frequently dysregulated in human cancers.

1 2D Structure

Sapanisertib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine

2.1.2 InChI

InChI=1S/C15H15N7O/c1-7(2)22-14-11(13(16)18-6-19-14)12(21-22)8-3-4-10-9(5-8)20-15(17)23-10/h3-7H,1-2H3,(H2,17,20)(H2,16,18,19)

2.1.3 InChI Key

GYLDXIAOMVERTK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)N1C2=NC=NC(=C2C(=N1)C3=CC4=C(C=C3)OC(=N4)N)N

2.2 Other Identifiers

2.2.1 UNII

JGH0DF1U03

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2-benzoxazolamine, 5-(4-amino-1-(1-methylethyl)-1h-pyrazolo(3,4-d)pyrimidin-3-yl)-

2. 3-(2-amino-1,3-benzoxazol-5-yl)-1-isopropyl-1h-pyrazolo(3,4-d)pyrimidin-4-amine

3. Cb-228

4. Ink128

5. Mln-0128

6. Mln0128

7. Tak-228

2.3.2 Depositor-Supplied Synonyms

1. 1224844-38-5

2. Ink-128

3. Mln0128

4. Ink 128

5. Ink128

6. Tak-228

7. Mln-0128

8. Ink 128 (mln0128)

9. 5-(4-amino-1-isopropyl-1h-pyrazolo[3,4-d]pyrimidin-3-yl)benzo[d]oxazol-2-amine

10. Sapanisertib (mln0128)

11. Jgh0df1u03

12. 3-(2-amino-5-benzoxazolyl)-1-(1-methylethyl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine

13. 5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine

14. 5-(4-amino-1-isopropyl-1h-pyrazolo[3,4-d]-pyrimidin-3-yl)benzo[d]oxazol-2-amine

15. 5-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine

16. Sapanisertib [inn]

17. Unii-jgh0df1u03

18. 1h-pyrazolo[3,4-d]pyrimidin-4-amine, 3-(2-amino-5-benzoxazolyl)-1-(1-methylethyl)-

19. 1h-pyrazolo(3,4-d)pyrimidin-4-amine, 3-(2-amino-5-benzoxazolyl)-1-(1-methylethyl)-

20. Cb-228

21. Sapanisertib; Ink128

22. Sapanisertib (usan/inn)

23. Sapanisertib [usan:inn]

24. Sapanisertib [usan]

25. Mls006011012

26. Sapanisertib [who-dd]

27. Gtpl7933

28. Schembl7902875

29. Chembl3545097

30. Chebi:91450

31. Ex-a951

32. Ink-128/ink128

33. Bdbm315477

34. Dtxsid401022538

35. Hms3656h12

36. Hms3672c21

37. Ink-128;sapanisertib;mln0128

38. Ink-0128

39. Mfcd22124893

40. Nsc764658

41. Nsc768435

42. Nsc780880

43. S2811

44. Zinc73069271

45. Akos025149512

46. Us10172858, Table 1.1

47. Bcp9000789

48. Ccg-265002

49. Cs-0557

50. Db11836

51. Nsc-764658

52. Nsc-768435

53. Nsc-780880

54. Sb16566

55. 2-benzoxazolamine, 5-(4-amino-1-(1-methylethyl)-1h-pyrazolo(3,4-d)pyrimidin-3-yl)-

56. 3-(2-amino-1,3-benzoxazol-5-yl)-1-isopropyl-1h-pyrazolo(3,4-d)pyrimidin-4-amine

57. Us10172858, Table 1.22

58. Ncgc00346654-01

59. Ncgc00346654-10

60. Ac-26848

61. As-16294

62. Bs170924

63. Hy-13328

64. Smr004702810

65. Bcp0726000086

66. A8551

67. Ft-0700125

68. Sw220210-1

69. D11183

70. Ink-128,cas:1224844-38-5

71. J-004811

72. Q27078072

73. 3-(2-aminobenzo[d]oxazol-5-yl)-1-isopropyl-1h-pyrazolo[3,4-d]pyrimidin-4-amine

74. 5-(4-amino-1-isopropyl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine

75. 3-(2-amino-1,3-benzoxazol-5-yl)-1-(propan-2-yl)-1h-pyrazolo(3,4-d)pyrimidin-4-amine

76. Fe5

2.4 Create Date

2010-05-17

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₅N₇O
Molecular Weight	309.33 g/mol
XLogP3	1.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	2
Exact Mass	309.13380813 g/mol
Monoisotopic Mass	309.13380813 g/mol
Topological Polar Surface Area	122 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	436
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