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    E7386

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    2D Structure
    Also known as: E-7386, 1799824-08-0, E7386, I0dx1fg55y, (6s,9as)-n-benzyl-8-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]pyridin-2-yl]methyl]-6-[(2-fluoro-4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide, (6s,9as)-2-allyl-n-benzyl-8-((6-(3-(4-ethylpiperazin-1-yl)azetidin-1-yl)pyridin-2-yl)methyl)-6-(2-fluoro-4-hydroxybenzyl)-4,7-dioxohexahydro-2h-pyrazino(2,1-c)(1,2,4)triazine-1(6h)-carboxamide
    Molecular Formula
    C39H48FN9O4
    Molecular Weight
    725.9  g/mol
    InChI Key
    ZGNKNLOBYFTGRG-GIWKVKTRSA-N
    FDA UNII
    I0DX1FG55Y
    CBP/beta-catenin Modulator E7386 is an orally bioavailable, specific inhibitor of the canonical Wnt/beta-catenin signaling pathway, with potential antineoplastic activity. Upon oral administration, CBP/beta-catenin modulator E7386 inhibits beta-catenin and prevents the interaction of beta-catenin with its transcriptional coactivator, CREB (cAMP response element-binding) binding protein (CBP). This prevents binding of beta-catenin/CBP to WRE (Wnt-responsive element), and inhibits the activation of transcription of a wide range of target genes of Wnt/beta-catenin signaling, thereby preventing gene expression of many Wnt-related, pro-survival proteins and suppressing tumor cell growth. 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
    (6S,9aS)-N-benzyl-8-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]pyridin-2-yl]methyl]-6-[(2-fluoro-4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
    2.1.2 InChI
    InChI=1S/C39H48FN9O4/c1-3-15-47-27-37(51)48-34(20-29-13-14-32(50)21-33(29)40)38(52)46(26-36(48)49(47)39(53)41-22-28-9-6-5-7-10-28)23-30-11-8-12-35(42-30)45-24-31(25-45)44-18-16-43(4-2)17-19-44/h3,5-14,21,31,34,36,50H,1,4,15-20,22-27H2,2H3,(H,41,53)/t34-,36-/m0/s1
    2.1.3 InChI Key
    ZGNKNLOBYFTGRG-GIWKVKTRSA-N
    2.1.4 Canonical SMILES
    CCN1CCN(CC1)C2CN(C2)C3=CC=CC(=N3)CN4CC5N(C(C4=O)CC6=C(C=C(C=C6)O)F)C(=O)CN(N5C(=O)NCC7=CC=CC=C7)CC=C
    2.1.5 Isomeric SMILES
    CCN1CCN(CC1)C2CN(C2)C3=CC=CC(=N3)CN4C[C@H]5N([C@H](C4=O)CC6=C(C=C(C=C6)O)F)C(=O)CN(N5C(=O)NCC7=CC=CC=C7)CC=C
    2.2 Other Identifiers
    2.2.1 UNII
    I0DX1FG55Y
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. (6s,9as)-n-benzyl-8-((6-(3-(4-ethylpiperazin-1-yl)azetidin-1-yl)pyridin-2-yl)methyl)-6-((2-fluoro-4-hydroxyphenyl)methyl)-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino(2,1-c)(1,2,4)triazine-1-carboxamide

    2. E-7386

    3. E7386 Compound

    2.3.2 Depositor-Supplied Synonyms

    1. E-7386

    2. 1799824-08-0

    3. E7386

    4. I0dx1fg55y

    5. (6s,9as)-n-benzyl-8-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]pyridin-2-yl]methyl]-6-[(2-fluoro-4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

    6. (6s,9as)-2-allyl-n-benzyl-8-((6-(3-(4-ethylpiperazin-1-yl)azetidin-1-yl)pyridin-2-yl)methyl)-6-(2-fluoro-4-hydroxybenzyl)-4,7-dioxohexahydro-2h-pyrazino(2,1-c)(1,2,4)triazine-1(6h)-carboxamide

    7. (6s,9as)-8-((6-(3-(4-ethyl-1-piperazinyl)-1-azetidinyl)-2-pyridinyl)methyl)-6-((2-fluoro-4-hydroxyphenyl)methyl)hexahydro-4,7-dioxo-n-(phenylmethyl)-2-(2-propen-1-yl)-2h-pyrazino(2,1-c)(1,2,4)triazine-1(6h)-carboxamide

    8. 2h-pyrazino(2,1-c)(1,2,4)triazine-1(6h)-carboxamide, 8-((6-(3-(4-ethyl-1-piperazinyl)-1-azetidinyl)-2-pyridinyl)methyl)-6-((2-fluoro-4-hydroxyphenyl)methyl)hexahydro-4,7-dioxo-n-(phenylmethyl)-2-(2-propen-1-yl)-, (6s,9as)-

    9. (6s,9as)-2-allyl-n-benzyl-8-((6-(3-(4-ethylpiperazin-1-yl)azetidin-1-yl)pyridin-2-yl)methyl)-6-(2-fluoro-4-hydroxybenzyl)-4,7-dioxohexahydro-2h-pyrazino[2,1-c][1,2,4]triazine-1(6h)-carboxamide

    10. Chembl4297491

    11. Schembl16822549

    12. Nsc820052

    13. Nsc-820052

    14. Hy-111386

    15. Cs-0040308

    16. (6s,9as)-2-allyl-n-benzyl-8-((6-(3-(4-ethylpiperazin-1-yl)azetidin-1-yl)pyridin-2-yl)methyl)-6-(2-fluoro-4-hydroxybenzyl)-4,7-dioxooctahydro-1h-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide

    17. (6s,9as)-n-benzyl-8-((6-(3-(4-ethylpiperazin-1-yl)azetidin-1-yl)pyridin-2-yl)methyl)-6-((2-fluoro-4-hydroxyphenyl)methyl)-4,7-dioxo-2-(prop-2-en-1-yl)-octahydro-1h-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide

    2.4 Create Date
    2015-07-06
    3 Chemical and Physical Properties
    Molecular Weight 725.9 g/mol
    Molecular Formula C39H48FN9O4
    XLogP33.4
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count11
    Exact Mass725.38132921 g/mol
    Monoisotopic Mass725.38132921 g/mol
    Topological Polar Surface Area119 Ų
    Heavy Atom Count53
    Formal Charge0
    Complexity1280
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1