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    Mavodelpar

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
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    2D Structure
    Also known as: Ppar, A agonist, Ren-001 free acid, I9kp509k31, 942594-93-6, Mavodelpar
    Molecular Formula
    C31H30FNO5
    Molecular Weight
    515.6  g/mol
    InChI Key
    UAQOKKXVCNQHIP-IPPBACCNSA-N
    FDA UNII
    I9KP509K31
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid
    2.1.2 InChI
    InChI=1S/C31H30FNO5/c1-23-21-28(12-13-30(23)38-22-31(34)35)37-18-14-29(26-8-10-27(32)11-9-26)25-6-4-24(5-7-25)3-2-15-33-16-19-36-20-17-33/h4-14,21H,15-20,22H2,1H3,(H,34,35)/b29-14+
    2.1.3 InChI Key
    UAQOKKXVCNQHIP-IPPBACCNSA-N
    2.1.4 Canonical SMILES
    CC1=C(C=CC(=C1)OCC=C(C2=CC=C(C=C2)C#CCN3CCOCC3)C4=CC=C(C=C4)F)OCC(=O)O
    2.1.5 Isomeric SMILES
    CC1=C(C=CC(=C1)OC/C=C(\C2=CC=C(C=C2)C#CCN3CCOCC3)/C4=CC=C(C=C4)F)OCC(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    I9KP509K31
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Ppar

    2. A Agonist

    3. Ren-001 Free Acid

    4. I9kp509k31

    5. 942594-93-6

    6. Mavodelpar

    7. Mavodelpar [inn]

    8. Unii-i9kp509k31

    9. Schembl1746564

    10. Hy-112597

    11. Cs-0058426

    12. (4-{[(2e)-3-(4-fluorophenyl)-3-{4-[3-(morpholin-4- Yl)prop-1-yn-1-yl]phenyl}prop-2-en-1-yl]oxy}-2- Methylphenoxy)acetic Acid

    13. (e)-[4-[3-(4-fluorophenyl)-3-[4-[3-(morpholin-4-yl)propynyl]phenyl]allyloxy]-2-methyl-phenoxy]acetic Acid

    14. 2-[4-[[(2e)-3-(4-fluorophenyl)-3-[4-[3-(4-morpholinyl)-1-propyn-1-yl]phenyl]-2-propen-1-yl]oxy]-2-methylphenoxy]acetic Acid

    15. Acetic Acid, 2-(4-(((2e)-3-(4-fluorophenyl)-3-(4-(3-(4-morpholinyl)-1-propyn-1-yl)phenyl)-2-propen-1-yl)oxy)-2-methylphenoxy)-

    2.4 Create Date
    2008-01-07
    3 Chemical and Physical Properties
    Molecular Weight 515.6 g/mol
    Molecular Formula C31H30FNO5
    XLogP33.5
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count10
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area68.2
    Heavy Atom Count38
    Formal Charge0
    Complexity828
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1