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    Zandelisib

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    DIGITAL CONTENT

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    2D Structure
    Also known as: 1401436-95-0, Zandelisib [inn], Zandelisib [usan], Pwt143, Acc-524, Pwt-143
    Molecular Formula
    C31H38F2N8O
    Molecular Weight
    576.7  g/mol
    InChI Key
    WPFUFWIHMYZXSF-UHFFFAOYSA-N
    FDA UNII
    8Z28M5SX0X
    Zandelisib is an orally bioavailable inhibitor of the delta isoform of phosphatidylinositide 3-kinase (PI3K), with potential antineoplastic activity. Upon oral administration, zandelisib selectively inhibits the delta isoform of PI3K and prevents the activation of the PI3K/AKT signaling pathway. This both decreases proliferation and induces cell death in PI3K-delta-overexpressing tumor cells. PI3K-delta plays a key role in the proliferation and survival of hematologic cancer cells. The targeted inhibition of PI3K-delta is designed to preserve PI3K signaling in normal, non-neoplastic cells. PI3K, an enzyme often overexpressed in cancer cells, plays a crucial role in tumor cell regulation and survival.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(1-methylpiperidin-4-yl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
    2.1.2 InChI
    InChI=1S/C31H38F2N8O/c1-31(2,20-22-8-4-5-9-23(22)21-12-14-39(3)15-13-21)38-28-35-29(40-16-18-42-19-17-40)37-30(36-28)41-25-11-7-6-10-24(25)34-27(41)26(32)33/h4-11,21,26H,12-20H2,1-3H3,(H,35,36,37,38)
    2.1.3 InChI Key
    WPFUFWIHMYZXSF-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)(CC1=CC=CC=C1C2CCN(CC2)C)NC3=NC(=NC(=N3)N4CCOCC4)N5C6=CC=CC=C6N=C5C(F)F
    2.2 Other Identifiers
    2.2.1 UNII
    8Z28M5SX0X
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 1401436-95-0

    2. Zandelisib [inn]

    3. Zandelisib [usan]

    4. Pwt143

    5. Acc-524

    6. Pwt-143

    7. Pw-143

    8. 8z28m5sx0x

    9. 4-[2-(difluoromethyl)benzimidazol-1-yl]-n-[2-methyl-1-[2-(1-methylpiperidin-4-yl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine

    10. 1,3,5-triazin-2-amine, 4-(2-(difluoromethyl)-1h-benzimidazol-1-yl)-n-(1,1-dimethyl-2-(2-(1-methyl-4-piperidinyl)phenyl)ethyl)-6-(4-morpholinyl)-

    11. 1,3,5-triazin-2-amine, 4-[2-(difluoromethyl)-1h-benzimidazol-1-yl]-n-[1,1-dimethyl-2-[2-(1-methyl-4-piperidinyl)phenyl]ethyl]-6-(4-morpholinyl)-

    12. 4-(2-(difluoromethyl)benzimidazol-1-yl)-n-(1,1-dimethyl-2-(2-(1-methyl-4-piperidyl)phenyl)ethyl)-6-morpholino-1,3,5-triazin-2-amine

    13. Zandelisib [jan]

    14. Unii-8z28m5sx0x

    15. Zandelisib [who-dd]

    16. Chembl4650214

    17. Schembl12936730

    18. Gtpl10627

    19. Ex-a5471

    20. Me-401; Pwt-143

    21. Who 11202

    22. Zinc148868634

    23. At32468

    24. Ac-35708

    25. Example 51 [wo2012135160a1]

    26. Hy-109198

    27. Cs-0119144

    28. A35 [wo2012135160a1]

    2.4 Create Date
    2012-11-19
    3 Chemical and Physical Properties
    Molecular Weight 576.7 g/mol
    Molecular Formula C31H38F2N8O
    XLogP35.7
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count8
    Exact Mass576.31366419 g/mol
    Monoisotopic Mass576.31366419 g/mol
    Topological Polar Surface Area84.2 Ų
    Heavy Atom Count42
    Formal Charge0
    Complexity855
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1