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    NT219

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    2D Structure
    Also known as: Nt219, Nt-219, 2-propenethioamide, 3-(2-bromo-3,4-dihydroxyphenyl)-n-((3,4,5-trihydroxyphenyl)methyl)-, 2-propenethioamide, 3-(2-bromo-3,4-dihydroxyphenyl)-n-((3,4,5-trihydroxyphenyl)methyl)-, (2e)-, Unii-k1wt1a1up5, Chembl3679680
    Molecular Formula
    C16H14BrNO5S
    Molecular Weight
    412.3  g/mol
    InChI Key
    XDDQKKXXQHUUHJ-DUXPYHPUSA-N
    FDA UNII
    K1WT1A1UP5
    IRS1/IRS2/STAT3 Inhibitor NT219 is an inhibitor of signal transducer and activator of transcription 3 (STAT3) and insulin receptor substrate 1 (IRS1) and 2 (IRS2), with potential antineoplastic activity. Upon administration, the IRS1/IRS2/STAT3 inhibitor NT219 specifically targets and binds to IRS1/2 and STAT3. Inhibiting IRS1/2 prevents IRS1/2-mediated signaling pathways and other tumor survival pathways. Inhibiting STAT3 prevents nuclear translocation of STAT3 and the STAT3-mediated regulation of oncogenes expression. This causes tumor cell apoptosis and inhibits tumor cell proliferation. IRS1/2 and STAT3, oncogenic drivers that are upregulated in a variety of human cancers, play key roles in uncontrolled tumor cell proliferation and tumor resistance.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (E)-3-(2-bromo-3,4-dihydroxyphenyl)-N-[(3,4,5-trihydroxyphenyl)methyl]prop-2-enethioamide
    2.1.2 InChI
    InChI=1S/C16H14BrNO5S/c17-14-9(1-3-10(19)16(14)23)2-4-13(24)18-7-8-5-11(20)15(22)12(21)6-8/h1-6,19-23H,7H2,(H,18,24)/b4-2+
    2.1.3 InChI Key
    XDDQKKXXQHUUHJ-DUXPYHPUSA-N
    2.1.4 Canonical SMILES
    C1=CC(=C(C(=C1C=CC(=S)NCC2=CC(=C(C(=C2)O)O)O)Br)O)O
    2.1.5 Isomeric SMILES
    C1=CC(=C(C(=C1/C=C/C(=S)NCC2=CC(=C(C(=C2)O)O)O)Br)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    K1WT1A1UP5
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Nt219

    2. Nt-219

    3. 2-propenethioamide, 3-(2-bromo-3,4-dihydroxyphenyl)-n-((3,4,5-trihydroxyphenyl)methyl)-

    4. 2-propenethioamide, 3-(2-bromo-3,4-dihydroxyphenyl)-n-((3,4,5-trihydroxyphenyl)methyl)-, (2e)-

    5. Unii-k1wt1a1up5

    6. Chembl3679680

    7. Schembl12659248

    8. Bdbm101913

    9. Hy-145935

    10. Cs-0436350

    11. Us8536227, 5

    12. 1198078-60-2

    13. 1395878-40-6

    2.4 Create Date
    2019-01-19
    3 Chemical and Physical Properties
    Molecular Weight 412.3 g/mol
    Molecular Formula C16H14BrNO5S
    XLogP32.6
    Hydrogen Bond Donor Count6
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count4
    Exact Mass410.97761 g/mol
    Monoisotopic Mass410.97761 g/mol
    Topological Polar Surface Area145 Ų
    Heavy Atom Count24
    Formal Charge0
    Complexity454
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1