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    Mgb-BP-3

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    DIGITAL CONTENT

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    2D Structure
    Also known as: Mgb-bp3, J2.725.402k, 1000277-08-6, 532pwu9738, (e)-1-methyl-4-(1-methyl-4-(4-(2-(quinolin-3-yl)vinyl)benzamido)-1h-pyrrole-2-carboxamido)-n-(2-morpholinoethyl)-1h-pyrrole-2-carboxamide, 1-methyl-n-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(e)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide
    Molecular Formula
    C36H37N7O4
    Molecular Weight
    631.7  g/mol
    InChI Key
    OEKXCVYZBVOWBR-BQYQJAHWSA-N
    FDA UNII
    532PWU9738
    Mgb Bp 3 is under investigation in clinical trial NCT02518607 (Safety, Blood Levels and Effects of MGB-BP-3).
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide
    2.1.2 InChI
    InChI=1S/C36H37N7O4/c1-41-24-30(20-32(41)35(45)37-13-14-43-15-17-47-18-16-43)40-36(46)33-21-29(23-42(33)2)39-34(44)27-11-9-25(10-12-27)7-8-26-19-28-5-3-4-6-31(28)38-22-26/h3-12,19-24H,13-18H2,1-2H3,(H,37,45)(H,39,44)(H,40,46)/b8-7+
    2.1.3 InChI Key
    OEKXCVYZBVOWBR-BQYQJAHWSA-N
    2.1.4 Canonical SMILES
    CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NCCN3CCOCC3)C)NC(=O)C4=CC=C(C=C4)C=CC5=CC6=CC=CC=C6N=C5
    2.1.5 Isomeric SMILES
    CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NCCN3CCOCC3)C)NC(=O)C4=CC=C(C=C4)/C=C/C5=CC6=CC=CC=C6N=C5
    2.2 Other Identifiers
    2.2.1 UNII
    532PWU9738
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 1h-pyrrole-2-carboxamide, 1-methyl-n-(1-methyl-5-(((2-(4-morpholinyl)ethyl)amino)carbonyl)-1h-pyrrol-3-yl)-4-((4-((1e)-2-(3-quinolinyl)ethenyl)benzoyl)amino)-

    2. Mgb-bp3

    2.3.2 Depositor-Supplied Synonyms

    1. Mgb-bp3

    2. J2.725.402k

    3. 1000277-08-6

    4. 532pwu9738

    5. (e)-1-methyl-4-(1-methyl-4-(4-(2-(quinolin-3-yl)vinyl)benzamido)-1h-pyrrole-2-carboxamido)-n-(2-morpholinoethyl)-1h-pyrrole-2-carboxamide

    6. 1-methyl-n-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(e)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide

    7. 1h-pyrrole-2-carboxamide, 1-methyl-n-(1-methyl-5-(((2-(4-morpholinyl)ethyl)amino)carbonyl)-1h-pyrrol-3-yl)-4-((4-((1e)-2-(3-quinolinyl)ethenyl)benzoyl)amino)-

    8. 4-((4-(4-((e)-2-(3-quinolyl)vinyl)benzoylamino)-1-methyl-1h-pyrrole-2-yl)carbonylamino)-1-methyl-n-(2-morpholinoethyl)-1h-pyrrole-2-carboxamide

    9. 4-[[4-[4-[(e)-2-(3-quinolyl)vinyl]benzoylamino]-1-methyl-1h-pyrrole-2-yl]carbonylamino]-1-methyl-n-(2-morpholinoethyl)-1h-pyrrole-2-carboxamide

    10. Chembl236345

    11. Schembl2398755

    12. Unii-532pwu9738

    13. Gtpl10996

    14. Hy-u00035

    15. Zinc28864451

    16. Cs-6785

    17. Db12892

    18. Compound 50 [pmid: 17960927]

    19. Q27261055

    2.4 Create Date
    2008-02-19
    3 Chemical and Physical Properties
    Molecular Weight 631.7 g/mol
    Molecular Formula C36H37N7O4
    XLogP33.2
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count10
    Exact Mass631.29070269 g/mol
    Monoisotopic Mass631.29070269 g/mol
    Topological Polar Surface Area123 Ų
    Heavy Atom Count47
    Formal Charge0
    Complexity1090
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1