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    Technical details about Ruboxistaurin, learn more about the structure, uses, toxicity, action, side effects and more

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    Ruboxistaurin

    DEVELOPMENTS

    PharmaCompass

    Inke S.A: APIs manufacturing plant.

    ChemWerth works in generic API development & supply, non-infringement patent strategy development and regulatory support.

    2D Structure
    1. Also known as: 169939-94-0, Ly-333531, Ruboxistaurin [inn], Ly 333531, Ly333531, 721809wqcp
    Molecular Formula
    C28H28N4O3
    Molecular Weight
    468.5  g/mol
    InChI Key
    ZCBUQCWBWNUWSU-SFHVURJKSA-N
    FDA UNII
    721809WQCP
    Ruboxistaurin has been investigated for the basic science of Type 2 Diabetes Mellitus and Type 1 Diabetes Mellitus.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (18S)-18-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione
    2.1.2 InChI
    InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1
    2.1.3 InChI Key
    ZCBUQCWBWNUWSU-SFHVURJKSA-N
    2.1.4 Canonical SMILES
    CN(C)CC1CCN2C=C(C3=CC=CC=C32)C4=C(C5=CN(CCO1)C6=CC=CC=C65)C(=O)NC4=O
    2.1.5 Isomeric SMILES
    CN(C)C[C@@H]1CCN2C=C(C3=CC=CC=C32)C4=C(C5=CN(CCO1)C6=CC=CC=C65)C(=O)NC4=O
    2.2 Other Identifiers
    2.2.1 UNII
    721809WQCP
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 13-((dimethylamino)methyl)-10,11,14,15-tetrahydro-4,9:16,21-dimetheno-1h,13h-dibenzo(e,k)pyrrolo(3,4-h)(1,4,13)oxadiazacyclohexadecene-1,3(2h)-dione

    2. Arxxant

    3. Ly 333531

    4. Ly-333531

    5. Ruboxistaurin Mesilate Hydrate

    2.3.2 Depositor-Supplied Synonyms

    1. 169939-94-0

    2. Ly-333531

    3. Ruboxistaurin [inn]

    4. Ly 333531

    5. Ly333531

    6. 721809wqcp

    7. K00587a

    8. (18s)-18-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione

    9. Chembl432130

    10. (9s)-9-[(dimethylamino)methyl]-6,7,10,11-tetrahydro-9h,18h-5,21:12,17-di(metheno)dibenzo[e,k]pyrrolo[3,4-h][1,4,13]oxadiazacyclohexadecine-18,20(19h)-dione

    11. 9h,18h-5,21:12,17-dimethenodibenzo(e,k)pyrrolo(3,4-h)(1,4,13)oxadiazacyclohexadecine-18,20(19h)-dione, 9-((dimethylamino)methyl)-6,7,10,11-tetrahydro-, (9s)-

    12. Unii-721809wqcp

    13. 13-((dimethylamino)methyl)-10,11,14,15-tetrahydro-4,9:16,21-dimetheno-1h,13h-dibenzo(e,k)pyrrolo(3,4-h)(1,4,13)oxadiazacyclohexadecene-1,3(2h)-dione

    14. (9r)-9-[(dimethylamino)methyl]-6,7,10,11-tetrahydro-9h,18h-5,21:12,17-dimethenodibenzo[e,k]pyrrolo[3,4-h][1,4,13]oxadiazacyclohexadecine-18,20-dione

    15. 9h,18h-5,21:12,17-dimethenodibenzo[e,k]pyrrolo[3,4-h][1,4,13]oxadiazacyclohexadecine-18,20(19h)-dione, 9-[(dimethylamino)methyl]-6,7,10,11-tetrahydro-, (9s)-

    16. Ly4

    17. 1uu3

    18. Ruboxistaurin [mi]

    19. Ruboxistaurin; Ly333531

    20. Ruboxistaurin [vandf]

    21. Chembl91829

    22. Ruboxistaurin [mart.]

    23. Ruboxistaurin [who-dd]

    24. Cid_153999

    25. Gtpl5263

    26. Schembl2496701

    27. Bdbm17055

    28. Dtxsid00168775

    29. Ex-a2313

    30. Zinc3812168

    31. Bdbm50128281

    32. Nsc800873

    33. Db11829

    34. Nsc-800873

    35. Zacyclohexadecine-18,20-dione

    36. (9s)-9-((dimethylamino)methyl)-6,7,10,11-tetrahydro-9h,19h-5,21:12,17-dimethenodibenzo(e,k)pyrrolo(3,4-h)(1,4,13)oxadiazacyclohexadecene-18,20-dione

    37. (s)-9-[(dimethylamino)methyl]-6,7,10,11-tetrahydro-9h,18h-5,21:12,17-dimethenodibenzo[e,k]pyrrolo[3,4-h][1,4,13]oxadiazacyclohexadecine-18,20(19h)-dione

    38. Ac-35844

    39. Hy-10195

    40. Cs-0002500

    41. Ly-333,531

    42. A12399

    43. A902568

    44. Q7376181

    45. (18s)-18-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.1;{7,14}.0;{2,6}.0;{8,13}.0;{22,27}]nonacosa-1(28),2(6),7(29),8(13),9,11,22(27),23,25-nonaene-3,5-dione

    46. (9r)-9-[(dimethylamino)methyl]-6,7,10,11-tetrahydro-9h,18h-5,21:12,17-dimethenodibenzo[e,k]pyrrolo[3,4-h][1,4,13]oxadia

    47. 18-dimethylaminomethyl-(18s)-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8(13),9,11,22(27),23,25-nonaene-3,5-dione; Methane Sulphonic Acid Salt

    2.4 Create Date
    2005-06-24
    3 Chemical and Physical Properties
    Molecular Weight 468.5 g/mol
    Molecular Formula C28H28N4O3
    XLogP32.7
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count2
    Exact Mass468.21614077 g/mol
    Monoisotopic Mass468.21614077 g/mol
    Topological Polar Surface Area68.5 Ų
    Heavy Atom Count35
    Formal Charge0
    Complexity872
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Enzyme Inhibitors

    Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction. (See all compounds classified as Enzyme Inhibitors.)

    4.2 Metabolism/Metabolites

    Ruboxistaurin has known human metabolites that include N-desmethyl LY333531.

    S73 | METXBIODB | Metabolite Reaction Database from BioTransformer | DOI:10.5281/zenodo.4056560

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