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    2D Structure
    Also known as: Ch5132799, 1007207-67-1, Ch-5132799, Ch 5132799, Izorlisib, Chembl1684984
    Molecular Formula
    C15H19N7O3S
    Molecular Weight
    377.4  g/mol
    InChI Key
    JEGHXKRHKHPBJD-UHFFFAOYSA-N
    FDA UNII
    JCL936W835
    Izorlisib is an orally bioavailable inhibitor of the class I phosphatidylinositol-4,5-bisphosphate 3-kinase (PI3K) catalytic subunit alpha (PIK3CA), with potential antineoplastic activity. Upon administration, izorlisib selectively binds to and inhibits PIK3CA and its mutated forms in the PI3K/Akt (protein kinase B)/mammalian target of rapamycin (mTOR) pathway. This results in both apoptosis and growth inhibition in PIK3CA-expressing tumor cells. By specifically targeting PIK3CA, izorlisib may be more efficacious and less toxic than pan-PI3K inhibitors. In addition, izorlisib also targets mutated forms of PI3K gamma (PI3Kg). It may also stimulate the immune system to restore CD8+ T-cell activation and cytotoxicity. Dysregulation of the PI3K/Akt/mTOR pathway is often found in solid tumors and results in the promotion of tumor cell growth, survival, and resistance to chemo- and radio-therapy. PIK3CA, one of the most frequently mutated oncogenes, encodes the p110-alpha catalytic subunit of the class I PI3K. In most solid tumors, the activation of the PI3K pathway is induced by mutations of PIK3CA.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    5-(7-methylsulfonyl-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)pyrimidin-2-amine
    2.1.2 InChI
    InChI=1S/C15H19N7O3S/c1-26(23,24)22-3-2-11-12(10-8-17-14(16)18-9-10)19-15(20-13(11)22)21-4-6-25-7-5-21/h8-9H,2-7H2,1H3,(H2,16,17,18)
    2.1.3 InChI Key
    JEGHXKRHKHPBJD-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CS(=O)(=O)N1CCC2=C(N=C(N=C21)N3CCOCC3)C4=CN=C(N=C4)N
    2.2 Other Identifiers
    2.2.1 UNII
    JCL936W835
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Ch 5132799

    2. Ch-5132799

    3. Ch5132799

    2.3.2 Depositor-Supplied Synonyms

    1. Ch5132799

    2. 1007207-67-1

    3. Ch-5132799

    4. Ch 5132799

    5. Izorlisib

    6. Chembl1684984

    7. Ch5132799 (pa-799)

    8. Jcl936w835

    9. Pa799

    10. Pa-799

    11. 5-(7-methanesulfonyl-2-morpholin-4-yl-6,7-dihydro-5h-pyrrolo[2,3-d]pyrimidin-4-yl)-pyrimidin-2-ylamine

    12. (5-(7-methylsulfonyl-2-(morpholin-4-yl)-6,7-dihydro-5h-pyrrolo(2,3-d)pyrimidin-4-yl)pyrimidin-2-yl)amine

    13. Unii-jcl936w835

    14. 5-(7-methylsulfonyl-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)pyrimidin-2-amine

    15. Izorlisib [inn]

    16. Mls006010989

    17. Gtpl7743

    18. Schembl2377154

    19. Dtxsid40678540

    20. Ex-a997

    21. Men1611

    22. Hms3656h15

    23. Hms3750i19

    24. Bcp02894

    25. Men-1611

    26. Bdbm50338197

    27. Mfcd22419020

    28. Nsc762382

    29. Nsc800984

    30. S2699

    31. Zinc66074200

    32. Akos025404886

    33. Bcp9000513

    34. Ccg-264982

    35. Cs-0981

    36. Db13051

    37. Nsc-762382

    38. Nsc-800984

    39. Sb20410

    40. Ncgc00346650-01

    41. Ncgc00346650-06

    42. 5-[7-(methanesulfonyl)-2-(morpholin-4-yl)-6,7-dihydro-5h-pyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine

    43. Ac-28422

    44. As-16285

    45. Hy-15466

    46. Smr004702790

    47. Bcp0726000261

    48. Sw220190-1

    49. J-000203

    50. Q27075949

    51. 2-pyrimidinamine, 5-[6,7-dihydro-7-(methylsulfonyl)-2-(4-morpholinyl)-5h-pyrrolo[2,3-d]pyrimidin-4-yl]-

    52. 5-[7-(methylsulfonyl)-2-(morpholin-4-yl)-6,7-dihydro-5h-pyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine

    53. 5-[7-methanesulfonyl-2-(morpholin-4-yl)-5h,6h,7h-pyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine

    2.4 Create Date
    2010-12-06
    3 Chemical and Physical Properties
    Molecular Weight 377.4 g/mol
    Molecular Formula C15H19N7O3S
    XLogP3-0.6
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count3
    Exact Mass377.12700867 g/mol
    Monoisotopic Mass377.12700867 g/mol
    Topological Polar Surface Area136 Ų
    Heavy Atom Count26
    Formal Charge0
    Complexity587
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1