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    Chemistry

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    Also known as: Hs-10296, 1899921-05-1, Aumolertinib, Ameile, Aumolertinib [usan], Hs-10297
    Molecular Formula
    C30H35N7O2
    Molecular Weight
    525.6  g/mol
    InChI Key
    DOEOECWDNSEFDN-UHFFFAOYSA-N
    FDA UNII
    T4RS462G19
    Aumolertinib
    Aumolertinib is an orally available inhibitor of the epidermal growth factor receptor (EGFR) mutant form T790M, with potential antineoplastic activity. Upon administration, aumolertinib binds to and inhibits EGFR T790M, a secondarily acquired resistance mutation, inhibits the tyrosine kinase activity of EGFR T790M, prevents EGFR T790M-mediated signaling and leads to cell death in EGFR T790M-expressing tumor cells. EGFR, a receptor tyrosine kinase that is mutated in many tumor cell types, plays a key role in tumor cell proliferation and tumor vascularization.
    1 2D Structure

    Aumolertinib

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
    2.1.2 InChI
    InChI=1S/C30H35N7O2/c1-6-29(38)32-24-17-25(28(39-5)18-27(24)36(4)16-15-35(2)3)34-30-31-14-13-23(33-30)22-19-37(20-11-12-20)26-10-8-7-9-21(22)26/h6-10,13-14,17-20H,1,11-12,15-16H2,2-5H3,(H,32,38)(H,31,33,34)
    2.1.3 InChI Key
    DOEOECWDNSEFDN-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CN(C)CCN(C)C1=CC(=C(C=C1NC(=O)C=C)NC2=NC=CC(=N2)C3=CN(C4=CC=CC=C43)C5CC5)OC
    2.2 Other Identifiers
    2.2.1 UNII
    T4RS462G19
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Aumolertinib

    2. Hs-10296

    3. N-(5-((4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl)amino)-2-(2-(dimethylamino)ethyl-methylamino)-4-methoxyphenyl)prop-2-enamide

    2.3.2 Depositor-Supplied Synonyms

    1. Hs-10296

    2. 1899921-05-1

    3. Aumolertinib

    4. Ameile

    5. Aumolertinib [usan]

    6. Hs-10297

    7. Egfr T790m Inhibitor Hs-10296

    8. Chembl4761468

    9. T4rs462g19

    10. N-(5-((4-(1-cyclopropyl-1h-indol-3-yl)pyrimidin-2-yl)amino)-2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxyphenyl)acrylamide

    11. 2-propenamide, N-(5-((4-(1-cyclopropyl-1h-indol-3-yl)-2-pyrimidinyl)amino)-2-((2-(dimethylamino)ethyl)methylamino)-4-methoxyphenyl)-

    12. N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

    13. Aumolertinib [inn]

    14. Almonertinib [who-dd]

    15. Unii-t4rs462g19

    16. Schembl17683063

    17. Gtpl11136

    18. Eq143

    19. Ex-a3721

    20. Zad92105

    21. Hs 10296 [who-dd]

    22. Bdbm50557548

    23. Eq-143

    24. S8817

    25. Who 11295

    26. At30756

    27. Hs10296

    28. As-84436

    29. Example 26 [wo2016054987a1]

    30. Hs-10206

    31. Hy-112823

    32. Cs-0066162

    2.4 Create Date
    2016-08-06
    3 Chemical and Physical Properties
    Molecular Weight 525.6 g/mol
    Molecular Formula C30H35N7O2
    XLogP34.2
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count11
    Exact Mass525.28522338 g/mol
    Monoisotopic Mass525.28522338 g/mol
    Topological Polar Surface Area87.6 Ų
    Heavy Atom Count39
    Formal Charge0
    Complexity823
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 Mechanism of Action

    Almonertinib inhibits EGFR tyrosine kinase targeting EGFR-sensitizing and T790M resistance mutations.

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