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    Elobixibat

    ACTIVE PHARMA INGREDIENTS

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    2D Structure
    Also known as: 439087-18-0, Azd7806, Azd-7806, 865uek4ejc, A-3309, Glycine, (2r)-n-(2-((3,3-dibutyl-2,3,4,5-tetrahydro-7-(methylthio)-1,1-dioxido-5-phenyl-1,5-benzothiazepin-8-yl)oxy)acetyl)-2-phenylglycyl-
    Molecular Formula
    C36H45N3O7S2
    Molecular Weight
    695.9  g/mol
    InChI Key
    XFLQIRAKKLNXRQ-UUWRZZSWSA-N
    FDA UNII
    865UEK4EJC
    Elobixibat has been used in trials studying the treatment and basic science of Dyslipidemia, Constipation, Chronic Constipation, Functional Constipation, and Chronic Idiopathic Constipation.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-16,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid
    2.1.2 InChI
    InChI=1S/C36H45N3O7S2/c1-4-6-18-36(19-7-5-2)24-39(27-16-12-9-13-17-27)28-20-30(47-3)29(21-31(28)48(44,45)25-36)46-23-32(40)38-34(26-14-10-8-11-15-26)35(43)37-22-33(41)42/h8-17,20-21,34H,4-7,18-19,22-25H2,1-3H3,(H,37,43)(H,38,40)(H,41,42)/t34-/m1/s1
    2.1.3 InChI Key
    XFLQIRAKKLNXRQ-UUWRZZSWSA-N
    2.1.4 Canonical SMILES
    CCCCC1(CN(C2=CC(=C(C=C2S(=O)(=O)C1)OCC(=O)NC(C3=CC=CC=C3)C(=O)NCC(=O)O)SC)C4=CC=CC=C4)CCCC
    2.1.5 Isomeric SMILES
    CCCCC1(CN(C2=CC(=C(C=C2S(=O)(=O)C1)OCC(=O)N[C@H](C3=CC=CC=C3)C(=O)NCC(=O)O)SC)C4=CC=CC=C4)CCCC
    2.2 Other Identifiers
    2.2.1 UNII
    865UEK4EJC
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. A3309

    2.3.2 Depositor-Supplied Synonyms

    1. 439087-18-0

    2. Azd7806

    3. Azd-7806

    4. 865uek4ejc

    5. A-3309

    6. Glycine, (2r)-n-(2-((3,3-dibutyl-2,3,4,5-tetrahydro-7-(methylthio)-1,1-dioxido-5-phenyl-1,5-benzothiazepin-8-yl)oxy)acetyl)-2-phenylglycyl-

    7. Goofice

    8. (r)-(2-(2-((3,3-dibutyl-7-(methylthio)-1,1-dioxido-5-phenyl-2,3,4,5-tetrahydrobenzo[b][1,4]thiazepin-8-yl)oxy)acetamido)-2-phenylacetyl)glycine

    9. 2-[[(2r)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic Acid

    10. Elobixibat [inn]

    11. Azd 7806

    12. Elobixibat [usan:inn]

    13. Unii-865uek4ejc

    14. Ajg533

    15. Elobixibat [mi]

    16. Elobixibat (usan/inn)

    17. Elobixibat [usan]

    18. A 3309

    19. Elobixibat [who-dd]

    20. Gtpl9996

    21. Schembl1183501

    22. Chembl3039515

    23. Bdbm77088

    24. Dtxsid00195985

    25. Ex-a5983

    26. Db12486

    27. Hy-15790

    28. Cs-0009139

    29. J3.548.450g

    30. D10796

    31. Us9694018, 14

    32. Q5367035

    33. ((2r)-2-(2-((3,3-dibutyl-7-(methylsulfanyl)-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1h-1.lambda.6,5-benzothiazepin-8-yl)oxy)acetamido)-2-phenylacetamido)acetic Acid

    34. 2-[[(2r)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydrobenzo[b][1,4]thiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic Acid

    35. Glycine, (2r)-n-(((3,3-dibutyl-2,3,4,5-tetrahydro-7-(methylthio)-1,1-dioxido-5-phenyl-1,5-benzothiazepin-8-yl)oxy)acetyl)-2-phenylglycyl-

    2.4 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 695.9 g/mol
    Molecular Formula C36H45N3O7S2
    XLogP37.1
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count16
    Exact Mass695.26989313 g/mol
    Monoisotopic Mass695.26989313 g/mol
    Topological Polar Surface Area176 Ų
    Heavy Atom Count48
    Formal Charge0
    Complexity1140
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Drug and Medication Information
    4.1 Drug Indication

    Treatment of chronic constipation