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    Edasalonexent

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    DIGITAL CONTENT

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    2D Structure
    Also known as: 1204317-86-1, Cat-1004, Edasalonexent [inn], Edasalonexent [usan], Af3z6434ks, Cat 1004
    Molecular Formula
    C31H42N2O3
    Molecular Weight
    490.7  g/mol
    InChI Key
    JQLBBYLGWHUHRW-KUBAVDMBSA-N
    FDA UNII
    AF3Z6434KS
    Edasalonexent is under investigation in clinical trial NCT01511900 (A Multiple Ascending Dose Study of CAT-1004 in Patients With Type 2 Diabetes).
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]-2-hydroxybenzamide
    2.1.2 InChI
    InChI=1S/C31H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-30(35)32-26-27-33-31(36)28-23-21-22-24-29(28)34/h3-4,6-7,9-10,12-13,15-16,18-19,21-24,34H,2,5,8,11,14,17,20,25-27H2,1H3,(H,32,35)(H,33,36)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
    2.1.3 InChI Key
    JQLBBYLGWHUHRW-KUBAVDMBSA-N
    2.1.4 Canonical SMILES
    CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCNC(=O)C1=CC=CC=C1O
    2.1.5 Isomeric SMILES
    CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCNC(=O)C1=CC=CC=C1O
    2.2 Other Identifiers
    2.2.1 UNII
    AF3Z6434KS
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Cat-1004

    2.3.2 Depositor-Supplied Synonyms

    1. 1204317-86-1

    2. Cat-1004

    3. Edasalonexent [inn]

    4. Edasalonexent [usan]

    5. Af3z6434ks

    6. Cat 1004

    7. N-[2-[[(4z,7z,10z,13z,16z,19z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]-2-hydroxybenzamide

    8. Benzamide, 2-hydroxy-n-(2-(((4z,7z,10z,13z,16z,19z)-1-oxo-4,7,10,13,16,19-docosahexaen-1-yl)amino)ethyl)-

    9. Unii-af3z6434ks

    10. Amy350

    11. Schembl1823117

    12. Chembl3786673

    13. Who 10223

    14. Db15010

    15. Hy-17630

    16. Cs-0016786

    17. Q27273902

    18. N-(2-((4z,7z,10z,13z,16z,19z)-docosa-4,7,10,13,16,19-hexaenamido)ethyl)-2-hydroxybenzamide

    19. N-(2-(4z,7z,10z,13z,16z,19z)-docosa-4,7,10,13,16, 19-hexaenamidoethyl)-2-hydroxybenzamide

    20. N-(2-(4z,7z,10z,13z,16z,19z)-docosa-4,7,10,13,16,19-hexaenamidoethyl)-2-hydroxybenzamide

    2.4 Create Date
    2010-03-01
    3 Chemical and Physical Properties
    Molecular Weight 490.7 g/mol
    Molecular Formula C31H42N2O3
    XLogP37.1
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count18
    Exact Mass490.31954321 g/mol
    Monoisotopic Mass490.31954321 g/mol
    Topological Polar Surface Area78.4 Ų
    Heavy Atom Count36
    Formal Charge0
    Complexity762
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count6
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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