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    Ebopiprant

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    DIGITAL CONTENT

    PharmaCompass
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    2D Structure
    Also known as: Ebopiprant [inn], Obe022, Obe-022, Z1avz44tej, 2005486-31-5, (3s)-3-((2s)-3-((1,1'-biphenyl)-4-sulfonyl)-1,3-thiazolidine-2-carboxamido)-3-(4-fluorophenyl)propyl l-valinate
    Molecular Formula
    C30H34FN3O5S2
    Molecular Weight
    599.7  g/mol
    InChI Key
    UUIBKACUTXYSAK-YCVJPRETSA-N
    FDA UNII
    Z1AVZ44TEJ
    Ebopiprant is under investigation in clinical trial NCT03369262 (Poc Study of OBE022 in Threatened Preterm Labour).
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(3S)-3-(4-fluorophenyl)-3-[[(2S)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] (2S)-2-amino-3-methylbutanoate
    2.1.2 InChI
    InChI=1S/C30H34FN3O5S2/c1-20(2)27(32)30(36)39-18-16-26(23-8-12-24(31)13-9-23)33-28(35)29-34(17-19-40-29)41(37,38)25-14-10-22(11-15-25)21-6-4-3-5-7-21/h3-15,20,26-27,29H,16-19,32H2,1-2H3,(H,33,35)/t26-,27-,29-/m0/s1
    2.1.3 InChI Key
    UUIBKACUTXYSAK-YCVJPRETSA-N
    2.1.4 Canonical SMILES
    CC(C)C(C(=O)OCCC(C1=CC=C(C=C1)F)NC(=O)C2N(CCS2)S(=O)(=O)C3=CC=C(C=C3)C4=CC=CC=C4)N
    2.1.5 Isomeric SMILES
    CC(C)[C@@H](C(=O)OCC[C@@H](C1=CC=C(C=C1)F)NC(=O)[C@H]2N(CCS2)S(=O)(=O)C3=CC=C(C=C3)C4=CC=CC=C4)N
    2.2 Other Identifiers
    2.2.1 UNII
    Z1AVZ44TEJ
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. (s)-2-amino-3-methyl-butyric Acid (s)-3-(((s)-3-(biphenyl-4-sulfonyl)-thiazolidine-2-carbonyl)-amino)-3-(4-fluoro-phenyl)-propyl Ester

    2. Obe022

    2.3.2 Depositor-Supplied Synonyms

    1. Ebopiprant [inn]

    2. Obe022

    3. Obe-022

    4. Z1avz44tej

    5. 2005486-31-5

    6. (3s)-3-((2s)-3-((1,1'-biphenyl)-4-sulfonyl)-1,3-thiazolidine-2-carboxamido)-3-(4-fluorophenyl)propyl L-valinate

    7. [(3s)-3-(4-fluorophenyl)-3-[[(2s)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] (2s)-2-amino-3-methylbutanoate

    8. L-valine, (3s)-3-((((2s)-3-((1,1'-biphenyl)-4-ylsulfonyl)-2-thiazolidinyl)carbonyl)amino)-3-(4-fluorophenyl)propyl Ester

    9. Unii-z1avz44tej

    10. Ebopiprant [who-dd]

    11. Chembl3975522

    12. Schembl18055682

    13. Bdbm244799

    14. Us9447055, I

    15. Hy-112284

    16. Cs-0044706

    2.4 Create Date
    2016-12-08
    3 Chemical and Physical Properties
    Molecular Weight 599.7 g/mol
    Molecular Formula C30H34FN3O5S2
    XLogP34.9
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count12
    Exact Mass599.19239170 g/mol
    Monoisotopic Mass599.19239170 g/mol
    Topological Polar Surface Area153 Ų
    Heavy Atom Count41
    Formal Charge0
    Complexity956
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1