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    Linerixibat

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
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    2D Structure
    Also known as: 1345982-69-5, Gsk2330672, Gsk-2330672, Iinerixibat, Linerixibat [usan], Chembl2387408
    Molecular Formula
    C28H38N2O7S
    Molecular Weight
    546.7  g/mol
    InChI Key
    CZGVOBIGEBDYTP-VSGBNLITSA-N
    FDA UNII
    386012Z45S
    GSK2330672 has been investigated for the treatment of Diabetes Mellitus, Type 2.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-16,4-benzothiazepin-8-yl]methylamino]pentanedioic acid
    2.1.2 InChI
    InChI=1S/C28H38N2O7S/c1-4-6-12-28(5-2)18-38(35,36)24-13-20(17-29-21(14-25(31)32)15-26(33)34)23(37-3)16-22(24)27(30-28)19-10-8-7-9-11-19/h7-11,13,16,21,27,29-30H,4-6,12,14-15,17-18H2,1-3H3,(H,31,32)(H,33,34)/t27-,28-/m1/s1
    2.1.3 InChI Key
    CZGVOBIGEBDYTP-VSGBNLITSA-N
    2.1.4 Canonical SMILES
    CCCCC1(CS(=O)(=O)C2=C(C=C(C(=C2)CNC(CC(=O)O)CC(=O)O)OC)C(N1)C3=CC=CC=C3)CC
    2.1.5 Isomeric SMILES
    CCCC[C@@]1(CS(=O)(=O)C2=C(C=C(C(=C2)CNC(CC(=O)O)CC(=O)O)OC)[C@H](N1)C3=CC=CC=C3)CC
    2.2 Other Identifiers
    2.2.1 UNII
    386012Z45S
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 3-((((3r,5r)-3-butyl-3-ethyl-7-(methyloxy)-1,1-dioxido-5-phenyl-2,3,4,5-tetrahydro-1,4-benzothiazepin-8-yl)methyl)amino)pentanedioic Acid

    2. Gsk2330672

    2.3.2 Depositor-Supplied Synonyms

    1. 1345982-69-5

    2. Gsk2330672

    3. Gsk-2330672

    4. Iinerixibat

    5. Linerixibat [usan]

    6. Chembl2387408

    7. Linerixibat (usan)

    8. 386012z45s

    9. 3-[[(3r,5r)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2h-1lambda6,4-benzothiazepin-8-yl]methylamino]pentanedioic Acid

    10. Pentanedioic Acid, 3-((((3r,5r)-3-butyl-3-ethyl-2,3,4,5-tetrahydro-7-methoxy-1,1-dioxido-5-phenyl-1,4-benzothiazepin-8-yl)methyl)amino)-

    11. Unii-386012z45s

    12. Pentanedioic Acid, 3-[[[(3r,5r)-3-butyl-3-ethyl-2,3,4,5-tetrahydro-7-methoxy-1,1-dioxido-5-phenyl-1,4-benzothiazepin-8-yl]methyl]amino]-

    13. Linerixibat [inn]

    14. Linerixibat [jan]

    15. Linerixibat [who-dd]

    16. Schembl2586025

    17. Bcp17155

    18. Ex-a1180

    19. Vdc98269

    20. Bdbm50434858

    21. Mfcd28386358

    22. Who 10729

    23. Zinc96270862

    24. Cs-5447

    25. Db11729

    26. Gsk 2330672

    27. Ac-36158

    28. As-35059

    29. Hy-16643

    30. D11539

    31. Gsk 2330672;gsk-2330672

    32. J-690137

    33. Q27256749

    34. 3-((((3r,5r)-3-butyl-3-ethyl-7-methoxy-1,1-dioxido-5-phenyl-2,3,4,5-tetrahydrobenzo[f][1,4]thiazepin-8-yl)methyl)amino)pentanedioic Acid

    35. 3-((((3r,5r)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro- 1h-1.lambda.6,4-benzothiazepin-8-yl)methyl)amino)pentanedioic Acid

    36. 3-({[(3r,5r)-3-butyl-3-ethyl-7-(methyloxy)-1,1-dioxido-5-phenyl-2,3,4,5-tetrahydro-1,4-benzothiazepin-8-yl]methyl}amino)pentanedioic Acid

    37. 3-[[[(3r,5r)-3-bu-3-et-2,3,4,5-tetrahydro-7-ome-1,1-dioxido-5-ph-1,4-benzothiazepin-8-yl]methyl]amino]pentanedioic Acid

    38. 3-[[[(3r,5r)-3-butyl-3-ethyl-2,3,4,5-tetrahydro-7-methoxy-1,1-dioxido-5-phenyl-1,4-benzothiazepin-8-yl]methyl]amino]pentanedioic Acid

    2.4 Create Date
    2011-11-21
    3 Chemical and Physical Properties
    Molecular Weight 546.7 g/mol
    Molecular Formula C28H38N2O7S
    XLogP3-1.6
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count13
    Exact Mass546.23997273 g/mol
    Monoisotopic Mass546.23997273 g/mol
    Topological Polar Surface Area150 Ų
    Heavy Atom Count38
    Formal Charge0
    Complexity870
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    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 primary biliary cholangitis