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    TT-00420

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
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    2D Structure
    Also known as: Wz9tj0l9y8, Tt-00420, 2230490-29-4, Pyrazolo(4,3-b)pyrido(4,3-e)(1,4)diazepine, 5-(2-chlorophenyl)-1,2-dihydro-3-methyl-8-(4-morpholinyl)-, Tinengotinib [inn], Unii-wz9tj0l9y8
    Molecular Formula
    C20H19ClN6O
    Molecular Weight
    394.9  g/mol
    InChI Key
    DQFCVOOFMXEPOC-UHFFFAOYSA-N
    FDA UNII
    WZ9TJ0L9Y8
    Tinengotinib is an orally available small molecule inhibitor of Aurora kinases (AKs) A and B, Janus kinases (JAKs), fibroblast growth factor receptors (FGFRs) and vascular endothelial growth factor receptors (VEGFRs), with potential antineoplastic and immunomodulatory activities. Upon oral administration, tinengotinib selectively binds to and inhibits AKs A and B, which inhibit cell division in tumor cells that overexpress AKs. Tinengotinib also targets JAKs that are involved in cytokine signaling and inflammation, and FGFRs and VEGFRs, which are overexpressed in the microenvironment (TME) and contribute to neovascularization, tumor growth and metastasis. These kinases are overexpressed by a wide variety of cancer cell types and drive tumor cell proliferation.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[9-(2-chlorophenyl)-6-methyl-2,4,5,8,12-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3,6,8,10,12-hexaen-13-yl]morpholine
    2.1.2 InChI
    InChI=1S/C20H19ClN6O/c1-12-18-20(26-25-12)23-16-10-17(27-6-8-28-9-7-27)22-11-14(16)19(24-18)13-4-2-3-5-15(13)21/h2-5,10-11H,6-9H2,1H3,(H2,23,25,26)
    2.1.3 InChI Key
    DQFCVOOFMXEPOC-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C2C(=NN1)NC3=CC(=NC=C3C(=N2)C4=CC=CC=C4Cl)N5CCOCC5
    2.2 Other Identifiers
    2.2.1 UNII
    WZ9TJ0L9Y8
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Wz9tj0l9y8

    2. Tt-00420

    3. 2230490-29-4

    4. Pyrazolo(4,3-b)pyrido(4,3-e)(1,4)diazepine, 5-(2-chlorophenyl)-1,2-dihydro-3-methyl-8-(4-morpholinyl)-

    5. Tinengotinib [inn]

    6. Unii-wz9tj0l9y8

    7. Schembl20266964

    8. Gtpl11887

    9. Example 6 [us10889586b2]

    10. Tt00420

    11. Hy-145601

    12. Cs-0376684

    13. 5-(2-chlorophenyl)-3-methyl-8-(morpholin-4-yl)-1,10-dihydropyrazolo[4,3-b]pyrido[4,3-e][1,4]diazepine

    2.4 Create Date
    2019-01-26
    3 Chemical and Physical Properties
    Molecular Weight 394.9 g/mol
    Molecular Formula C20H19ClN6O
    XLogP33.4
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count2
    Exact Mass394.1308869 g/mol
    Monoisotopic Mass394.1308869 g/mol
    Topological Polar Surface Area78.4 Ų
    Heavy Atom Count28
    Formal Charge0
    Complexity585
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1