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    Tegavivint

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
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    2D Structure
    Also known as: Tegatrabetan, 1227637-23-1, Bc2059, Tegavivint [inn], Bc-2059, 18ap231hup
    Molecular Formula
    C28H36N4O6S2
    Molecular Weight
    588.7  g/mol
    InChI Key
    OMWCXCBGEFHCTN-FGYAAKKASA-N
    FDA UNII
    18AP231HUP
    Tegavivint is a small molecule inhibitor of the Wnt/beta-catenin pathway with potential antineoplastic activity. Upon intravenous administration, tegavivint binds to transducin beta-like protein 1 (TBL1) and disrupts the binding of beta-catenin to TBL1. This promotes beta-catenin degradation, attenuates nuclear and cytoplasmic levels of beta-catenin, and reduces transcriptional activity of transcription factor 4 (TCF4) and expression of its target genes, cyclin D1, c-Myc and survivin. The Wnt/beta-catenin signaling pathway regulates cell morphology, motility, and proliferation; aberrant regulation of this pathway leads to neoplastic proliferation. Beta-catenin is frequently mutated in various tumors.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-[3,6-bis[[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl]-10-nitrosoanthracen-9-yl]hydroxylamine
    2.1.2 InChI
    InChI=1S/C28H36N4O6S2/c1-17-9-18(2)14-31(13-17)39(35,36)21-5-7-23-25(11-21)28(30-34)26-12-22(6-8-24(26)27(23)29-33)40(37,38)32-15-19(3)10-20(4)16-32/h5-8,11-12,17-20,29,33H,9-10,13-16H2,1-4H3/t17-,18+,19-,20+
    2.1.3 InChI Key
    OMWCXCBGEFHCTN-FGYAAKKASA-N
    2.1.4 Canonical SMILES
    CC1CC(CN(C1)S(=O)(=O)C2=CC3=C(C=C2)C(=C4C=CC(=CC4=C3N=O)S(=O)(=O)N5CC(CC(C5)C)C)NO)C
    2.1.5 Isomeric SMILES
    C[C@@H]1C[C@@H](CN(C1)S(=O)(=O)C2=CC3=C(C=C2)C(=C4C=CC(=CC4=C3N=O)S(=O)(=O)N5C[C@@H](C[C@@H](C5)C)C)NO)C
    2.2 Other Identifiers
    2.2.1 UNII
    18AP231HUP
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Tegatrabetan

    2. 1227637-23-1

    3. Bc2059

    4. Tegavivint [inn]

    5. Bc-2059

    6. 18ap231hup

    7. Chembl3601411

    8. N-[3,6-bis[[(3s,5r)-3,5-dimethylpiperidin-1-yl]sulfonyl]-10-nitrosoanthracen-9-yl]hydroxylamine

    9. 9,10-anthracenedione, 2,7-bis(((3r,5s)-3,5-dimethyl-1-piperidinyl)sulfonyl)-, 9,10-dioxime, Rel-

    10. Tegavivint [who-dd]

    11. Unii-18ap231hup

    12. Schembl14947676

    13. Bdbm50108103

    14. Nsc785527

    15. Nsc-785527

    16. Bs-14778

    17. Hy-109103

    18. Cs-0039507

    19. A14381

    20. D71173

    21. 2,7-bis(((3r,5s)-3,5-dimethylpiperidin-1-yl)sulfonyl)anthracene-9,10-dione Dioxime

    22. 2,7-bis[((3r,5s)-3,5-dimethylpiperidine-1-yl)sulfonyl]anthracene-9,10-dione Dioxime

    23. Rel-2,7-bis(((3r,5s)-3,5-dimethylpiperidin-1-yl)sulfonyl)anthracene-9,10-dione Dioxime

    2.4 Create Date
    2010-07-06
    3 Chemical and Physical Properties
    Molecular Weight 588.7 g/mol
    Molecular Formula C28H36N4O6S2
    XLogP35
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count5
    Exact Mass588.20762723 g/mol
    Monoisotopic Mass588.20762723 g/mol
    Topological Polar Surface Area153 Ų
    Heavy Atom Count40
    Formal Charge0
    Complexity1020
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1