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    Sapanisertib

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
    Xls

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    2D Structure
    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

    2D Structure

    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 Weight 309.33 g/mol
    Molecular Formula C15H15N7O
    XLogP31.7
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count2
    Exact Mass309.13380813 g/mol
    Monoisotopic Mass309.13380813 g/mol
    Topological Polar Surface Area122 Ų
    Heavy Atom Count23
    Formal Charge0
    Complexity436
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1