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    TPX0022

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    2D Structure
    Also known as: Elzovantinib, Tpx-0022, 2271119-26-5, Elzovantinib [inn], Tty12q00ly, Unii-tty12q00ly
    Molecular Formula
    C20H20FN7O2
    Molecular Weight
    409.4  g/mol
    InChI Key
    UUDPUQDMSHQSKH-NSHDSACASA-N
    FDA UNII
    TTY12Q00LY
    Elzovantinib is an orally bioavailable, multi-targeted kinase inhibitor with potential antineoplastic activity. Upon oral administration, elzovantinib binds to and inhibits three tyrosine kinases that are often overexpressed in a variety of cancer cell types, including MET (c-Met; hepatocyte growth factor receptor; HGFR) , Src, and colony stimulating factor 1 receptor (CSF1R; CSF-1R; C-FMS; CD115; macrophage colony-stimulating factor receptor; M-CSFR) thereby disrupting their respective signaling pathways. MET, a receptor tyrosine kinase overexpressed or mutated in many tumor cell types, plays an important role in tumor cell proliferation, survival, invasion, and metastasis, and in tumor angiogenesis. Src, a non-receptor tyrosine kinase upregulated in many tumor cell types, plays an important role in tumor cell proliferation, motility, invasiveness and survival. CSF1R is a cell-surface receptor for colony stimulating factor 1 (CSF1); this receptor tyrosine kinase is overexpressed by tumor-associated macrophages (TAMs) in the tumor microenvironment (TME), and plays a major role in both immune suppression and the induction of tumor cell proliferation.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (11S)-16-amino-2-ethyl-6-fluoro-11-methyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-5-carbonitrile
    2.1.2 InChI
    InChI=1S/C20H20FN7O2/c1-3-27-10-13-12(8-22)14(21)4-5-15(13)30-11(2)9-24-20(29)17-18(23)26-28-7-6-16(27)25-19(17)28/h4-7,11H,3,9-10H2,1-2H3,(H2,23,26)(H,24,29)/t11-/m0/s1
    2.1.3 InChI Key
    UUDPUQDMSHQSKH-NSHDSACASA-N
    2.1.4 Canonical SMILES
    CCN1CC2=C(C=CC(=C2C#N)F)OC(CNC(=O)C3=C4N=C1C=CN4N=C3N)C
    2.1.5 Isomeric SMILES
    CCN1CC2=C(C=CC(=C2C#N)F)O[C@H](CNC(=O)C3=C4N=C1C=CN4N=C3N)C
    2.2 Other Identifiers
    2.2.1 UNII
    TTY12Q00LY
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Elzovantinib

    2. Tpx-0022

    3. 2271119-26-5

    4. Elzovantinib [inn]

    5. Tty12q00ly

    6. Unii-tty12q00ly

    7. Tpx002

    8. Schembl20694441

    9. Gtpl11869

    10. Tpx0022

    11. Tpx-0022 [who-dd]

    12. Ex-a5131

    13. Nsc820832

    14. S9620

    15. Nsc-820832

    16. Compound 5 [wo2019023417a1]

    17. Hy-111787

    18. Cs-0091874

    19. (11s)-16-amino-2-ethyl-6-fluoro-11-methyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-5-carbonitrile

    2.4 Create Date
    2019-03-16
    3 Chemical and Physical Properties
    Molecular Weight 409.4 g/mol
    Molecular Formula C20H20FN7O2
    XLogP32.1
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count1
    Exact Mass409.16625107 g/mol
    Monoisotopic Mass409.16625107 g/mol
    Topological Polar Surface Area122 Ų
    Heavy Atom Count30
    Formal Charge0
    Complexity687
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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