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    Maralixibat Chloride

    DEVELOPMENTS

    FINISHED DOSAGE FORMULATIONS

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    2D Structure
    Also known as: Lopixibat chloride, 228113-66-4, Lum-001, Maralixibat chloride [usan], Lum001, Maralixibat (chloride)
    Molecular Formula
    C40H56ClN3O4S
    Molecular Weight
    710.4  g/mol
    InChI Key
    POMVPJBWDDJCMP-RUKDTIIFSA-M
    FDA UNII
    V78M04F0XC
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (4R,5R)-5-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-16-benzothiepin-4-ol;chloride
    2.1.2 InChI
    InChI=1S/C40H56N3O4S.ClH/c1-5-7-19-40(20-8-6-2)30-48(45,46)37-18-15-34(41(3)4)27-36(37)38(39(40)44)33-13-16-35(17-14-33)47-29-32-11-9-31(10-12-32)28-43-24-21-42(22-25-43)23-26-43;/h9-18,27,38-39,44H,5-8,19-26,28-30H2,1-4H3;1H/q+1;/p-1/t38-,39-;/m1./s1
    2.1.3 InChI Key
    POMVPJBWDDJCMP-RUKDTIIFSA-M
    2.1.4 Canonical SMILES
    CCCCC1(CS(=O)(=O)C2=C(C=C(C=C2)N(C)C)C(C1O)C3=CC=C(C=C3)OCC4=CC=C(C=C4)C[N+]56CCN(CC5)CC6)CCCC.[Cl-]
    2.1.5 Isomeric SMILES
    CCCCC1(CS(=O)(=O)C2=C(C=C(C=C2)N(C)C)[C@H]([C@H]1O)C3=CC=C(C=C3)OCC4=CC=C(C=C4)C[N+]56CCN(CC5)CC6)CCCC.[Cl-]
    2.2 Other Identifiers
    2.2.1 UNII
    V78M04F0XC
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. (4r,5r)-5-(4-((4-(4-aza-1-azoniabicyclo(2.2.2)octan-1-ylmethyl)phenyl)methoxy)phenyl)-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2h-16-benzothiepin-4-ol

    2. Livmarli

    3. Maralixibat

    2.3.2 Depositor-Supplied Synonyms

    1. Lopixibat Chloride

    2. 228113-66-4

    3. Lum-001

    4. Maralixibat Chloride [usan]

    5. Lum001

    6. Maralixibat (chloride)

    7. V78m04f0xc

    8. 228113-66-4 (chloride)

    9. Livmarli

    10. Lum 001

    11. 4-aza-1-azoniabicyclo(2.2.2)octane, 1-((4-((4-((4r,5r)-3,3-dibutyl-7-(dimethylamino)-2,3,4,5-tetrahydro-4-hydroxy-1,1-dioxido-1-benzothiepin-5-yl)phenoxy)methyl)phenyl)methyl)-, Chloride (1:1)

    12. Chembl17879

    13. (4r,5r)-5-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2h-1lambda6-benzothiepin-4-ol;chloride

    14. 1-(4-((4-((4r,5r)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxido-2,3,4,5-tetrahydrobenzo[b]thiepin-5-yl)phenoxy)methyl)benzyl)-1,4-diazabicyclo[2.2.2]octan-1-ium Chloride

    15. Lopixibat Chloride [inn]

    16. Unii-v78m04f0xc

    17. Shp 625

    18. Schembl6336189

    19. Shp625

    20. Maralixibat Chloride (usan/inn)

    21. Dtxsid701337104

    22. Maralixibat Chloride [inn]

    23. Maralixibat Chloride [who-dd]

    24. Hy-16747

    25. Maralixibat Chloride [orange Book]

    26. Cs-0012347

    27. D10952

    28. Q27291628

    2.4 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 710.4 g/mol
    Molecular Formula C40H56ClN3O4S
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count13
    Exact Mass709.3680061 g/mol
    Monoisotopic Mass709.3680061 g/mol
    Topological Polar Surface Area78.5 Ų
    Heavy Atom Count49
    Formal Charge0
    Complexity1080
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
    4 Drug and Medication Information
    4.1 Drug Indication

    Treatment of Progressive Familial Intrahepatic Cholestasis

    Treatment of Alagille syndrome

    Treatment of biliary atresia

    5 Pharmacology and Biochemistry
    5.1 FDA Pharmacological Classification
    5.1.1 Pharmacological Classes
    Ileal Bile Acid Transporter Inhibitors [MoA]; Organic Anion Transporting Polypeptide 2B1 Inhibitors [MoA]; Ileal Bile Acid Transporter Inhibitor [EPC]
    5.2 ATC Code

    A - Alimentary tract and metabolism

    A05 - Bile and liver therapy

    A05A - Bile therapy

    A05AX - Other drugs for bile therapy

    A05AX04 - Maralixibat chloride