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    Elraglusib

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    DIGITAL CONTENT

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    2D Structure
    Also known as: 9-ing-41, 1034895-42-5, Elraglusib, Elraglusib [usan], Nd1sof0dlu, Chembl483465
    Molecular Formula
    C22H13FN2O5
    Molecular Weight
    404.3  g/mol
    InChI Key
    FARXPFGGGGLENU-UHFFFAOYSA-N
    FDA UNII
    ND1SOF0DLU
    Elraglusib is a maleimide-based, small molecule inhibitor of glycogen synthase kinase-3 (GSK-3; serine/threonine-protein kinase GSK3) with potential antineoplastic activity. Upon intravenous administration, elraglusib binds to and competitively inhibits GSK-3, which may lead to downregulation of nuclear factor kappa B (NF-kappaB) and decreased expression of NF-kappaB target genes including cyclin D1, B-cell lymphoma 2 (Bcl-2), anti-apoptotic protein XIAP, and B-cell lymphoma extra-large (Bcl-XL). This may inhibit NF-kappaB-mediated survival and chemoresistance in certain tumor types. GSK-3, a constitutively active serine/threonine kinase that plays a role in numerous pathways involved in protein synthesis, cellular proliferation, differentiation, and metabolism, is aberrantly overexpressed in certain tumor types and may promote tumor cell survival and resistance to chemotherapy and radiotherapy.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-(5-fluoro-1-benzofuran-3-yl)-4-(5-methyl-[1,3]dioxolo[4,5-f]indol-7-yl)pyrrole-2,5-dione
    2.1.2 InChI
    InChI=1S/C22H13FN2O5/c1-25-7-13(11-5-17-18(6-15(11)25)30-9-29-17)19-20(22(27)24-21(19)26)14-8-28-16-3-2-10(23)4-12(14)16/h2-8H,9H2,1H3,(H,24,26,27)
    2.1.3 InChI Key
    FARXPFGGGGLENU-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CN1C=C(C2=CC3=C(C=C21)OCO3)C4=C(C(=O)NC4=O)C5=COC6=C5C=C(C=C6)F
    2.2 Other Identifiers
    2.2.1 UNII
    ND1SOF0DLU
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 9-ing-41

    2. 1034895-42-5

    3. Elraglusib

    4. Elraglusib [usan]

    5. Nd1sof0dlu

    6. Chembl483465

    7. 3-(5-fluoro-1-benzofuran-3-yl)-4-(5-methyl-[1,3]dioxolo[4,5-f]indol-7-yl)pyrrole-2,5-dione

    8. 1h-pyrrole-2,5-dione, 3-(5-fluoro-3-benzofuranyl)-4-(5-methyl-5h-1,3-dioxolo(4,5-f)indol-7-yl)-

    9. 3-(5-fluoro-benzofuran-3-yl)-4-(5-methyl-5h-(1,3)dioxolo(4,5-f)indol-7-yl)-pyrrole-2,5-dione

    10. Unii-nd1sof0dlu

    11. Elraglusib [inn]

    12. Schembl3152351

    13. Gtpl11412

    14. 9-ing-41 [who-dd]

    15. Ex-a4074

    16. Bdbm50267716

    17. S9602

    18. Who 11553

    19. Sb19735

    20. Compound 26 [pmid: 19338355]

    21. Hy-113914

    22. Cs-0063319

    23. E73486

    24. 3-(5-fluoro-1-benzofuran-3-yl)-4-(5-methyl-5h- (1,3)dioxolo(4,5-f)indol-7-yl)-1h-pyrrole-2,5-dione

    25. 3-(5-fluorobenzofuran-3-yl)-4-(5-methyl-5h-[1,3]dioxolo[4,5-f]indol-7-yl)pyrrole-2,5-dione

    26. 4-(5-methyl-5h-[1,3]dioxolo[4,5-f]-indol-7-yl)-3-(5-fluoro-1-benzofuran-3-yl)-1 H-pyrrole-2,5-dione

    2.4 Create Date
    2010-01-26
    3 Chemical and Physical Properties
    Molecular Weight 404.3 g/mol
    Molecular Formula C22H13FN2O5
    XLogP33
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count2
    Exact Mass404.08084968 g/mol
    Monoisotopic Mass404.08084968 g/mol
    Topological Polar Surface Area82.7 Ų
    Heavy Atom Count30
    Formal Charge0
    Complexity802
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1