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    4-((S)-2-azetidin-1-yl-1-(4-chloro-3-trifluoromethyl-phenyl)ethylamino)quinazoline-8-carboxylic acid amide

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    2D Structure
    Also known as: M2698, 1379545-95-5, Msc2363318a, 0dxg50i4wd, Chembl4871106, M-2698
    Molecular Formula
    C21H19ClF3N5O
    Molecular Weight
    449.9  g/mol
    InChI Key
    HXAUJHZZPCBFPN-QGZVFWFLSA-N
    FDA UNII
    0DXG50I4WD
    p70S6K/Akt Inhibitor M-2698 is an orally available inhibitor of the serine/threonine protein kinases ribosomal protein S6 Kinase (p70S6K) and Akt (protein kinase B), with potential antineoplastic activity. Upon administration, p70S6K/Akt inhibitor M-2698 binds to and inhibits the activity of p70S6K and Akt. This prevents the activation of the PI3K/Akt/p70S6K signaling pathway and inhibits tumor cell proliferation in cancer cells that have an overactivated PI3K/Akt/p70S6K signaling pathway. Constitutive activation and dysregulated signaling of the PI3K/Akt/p70S6K pathway are frequently associated with tumorigenesis of many tumor types; targeting multiple kinases in this pathway is more efficacious than targeting a single kinase.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[[(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxamide
    2.1.2 InChI
    InChI=1S/C21H19ClF3N5O/c22-16-6-5-12(9-15(16)21(23,24)25)17(10-30-7-2-8-30)29-20-14-4-1-3-13(19(26)31)18(14)27-11-28-20/h1,3-6,9,11,17H,2,7-8,10H2,(H2,26,31)(H,27,28,29)/t17-/m1/s1
    2.1.3 InChI Key
    HXAUJHZZPCBFPN-QGZVFWFLSA-N
    2.1.4 Canonical SMILES
    C1CN(C1)CC(C2=CC(=C(C=C2)Cl)C(F)(F)F)NC3=NC=NC4=C3C=CC=C4C(=O)N
    2.1.5 Isomeric SMILES
    C1CN(C1)C[C@H](C2=CC(=C(C=C2)Cl)C(F)(F)F)NC3=NC=NC4=C3C=CC=C4C(=O)N
    2.2 Other Identifiers
    2.2.1 UNII
    0DXG50I4WD
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 4-((s)-2-azetidin-1-yl-1-(4-chloro-3-trifluoromethyl-phenyl)ethylamino)quinazoline-8-carboxylic Acid Amide

    2. M2698

    2.3.2 Depositor-Supplied Synonyms

    1. M2698

    2. 1379545-95-5

    3. Msc2363318a

    4. 0dxg50i4wd

    5. Chembl4871106

    6. M-2698

    7. Msc-2363318a

    8. 1379545-95-5 (free Base)

    9. (s)-4-((2-(azetidin-1-yl)-1-(4-chloro-3-(trifluoromethyl)phenyl)ethyl)amino)quinazoline-8-carboxamide

    10. 4-({(1s)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl}amino)quinazoline-8-carboxamide

    11. 8-quinazolinecarboxamide, 4-(((1s)-2-(1-azetidinyl)-1-(4-chloro-3-(trifluoromethyl)phenyl)ethyl)amino)-

    12. 4-[[(1s)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxamide

    13. Unii-0dxg50i4wd

    14. Schembl15262358

    15. Bcp19488

    16. Ex-a1187

    17. Bdbm50574277

    18. Nsc795142

    19. Db15431

    20. Nsc-795142

    21. Ac-36831

    22. Hy-100501

    23. Cs-0019628

    24. M2698(msc-2363318a)

    25. M-2698;m 2698; Msc-2363318a; Msc 2363318a; Msc2363318a

    26. 1sk

    2.4 Create Date
    2015-02-13
    3 Chemical and Physical Properties
    Molecular Weight 449.9 g/mol
    Molecular Formula C21H19ClF3N5O
    XLogP33.9
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count6
    Exact Mass449.1230224 g/mol
    Monoisotopic Mass449.1230224 g/mol
    Topological Polar Surface Area84.1 Ų
    Heavy Atom Count31
    Formal Charge0
    Complexity635
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1