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    Andamertinib

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    2D Structure
    Also known as: 2254145-43-0, Andamertinib [inn], 5x3kag7zbw, Orb3028552, Schembl21871533, Gtpl13732
    Molecular Formula
    C31H36N8O3
    Molecular Weight
    568.7  g/mol
    InChI Key
    KKPCZGCBAIJCOU-UHFFFAOYSA-N
    FDA UNII
    5X3KAG7ZBW
    Andamertinib is an orally bioavailable, mono-anilino-pyrimidine, mutant-selective epidermal growth factor receptor (EGFR) inhibitor, with potential antineoplastic activity. Upon oral administration, andamertinib targets, binds to and irreversibly inhibits the activity of various EGFR mutations, including exon 20 insertion (Ex20ins) activating mutations, the gatekeeper mutation T790M, ExDel19, and L858R. This prevents EGFR-mediated signaling, induces cell death and inhibits tumor growth in tumor cells expressing these EGFR mutations. EGFR, a receptor tyrosine kinase mutated in many tumor cell types, plays a key role in tumor cell proliferation and tumor vascularization.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-[4-methoxy-2-[4-(3-methoxyazetidin-1-yl)piperidin-1-yl]-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
    2.1.2 InChI
    InChI=1S/C31H36N8O3/c1-5-31(40)36-25-13-26(29(42-4)15-28(25)38-10-8-22(9-11-38)39-17-23(18-39)41-3)35-30-14-24(32-19-33-30)20-6-7-27-21(12-20)16-34-37(27)2/h5-7,12-16,19,22-23H,1,8-11,17-18H2,2-4H3,(H,36,40)(H,32,33,35)
    2.1.3 InChI Key
    KKPCZGCBAIJCOU-UHFFFAOYSA-N
    2.2 Other Identifiers
    2.2.1 UNII
    5X3KAG7ZBW
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 2254145-43-0

    2. Andamertinib [inn]

    3. 5x3kag7zbw

    4. Orb3028552

    5. Schembl21871533

    6. Gtpl13732

    7. Plb1004

    8. Plb-1004

    9. Compound 206 [wo2018228446a1]

    10. 2-propenamide, N-[4-methoxy-2-[4-(3-methoxy-1-azetidinyl)-1-piperidinyl]-5-[[6-(1-methyl-1h-indazol-5-yl)-4-pyrimidinyl]amino]phenyl]-

    11. N-(4-methoxy-2-[4-(3-methoxyazetidin-1-yl)piperidin-1-yl]-5-{[6-(1-methyl-1h-indazol-5-yl)pyrimidin-4-yl]amino}phenyl)prop-2-enamide

    12. N-[4-methoxy-2-[4-(3-methoxy-1-azetidinyl)-1-piperidinyl]-5-[[6-(1-methyl-1h-indazol-5-yl)-4-pyrimidinyl]amino]phenyl]-2-propenamide

    13. N-[4-methoxy-2-[4-(3-methoxyazetidin-1-yl)piperidin-1-yl]-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

    2.4 Create Date
    2020-06-27
    3 Chemical and Physical Properties
    Molecular Weight 568.7 g/mol
    Molecular Formula C31H36N8O3
    XLogP33.5
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count9
    Exact Mass Da
    Monoisotopic Mass Da
    Topological Polar Surface Area110
    Heavy Atom Count42
    Formal Charge0
    Complexity913
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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