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    Valbenazine

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    2D Structure
    Also known as: Valbenazine ditosylate, 1639208-54-0, Valbenazine tosilate, Valbenazine (tosylate), Nbi-98854 ditosylate, Valbenazine tosylate [usan]
    Molecular Formula
    C38H54N2O10S2
    Molecular Weight
    763.0  g/mol
    InChI Key
    BXGKAGLZHGYAMW-TZYFFPFWSA-N
    FDA UNII
    5SML1T733B
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;4-methylbenzenesulfonic acid
    2.1.2 InChI
    InChI=1S/C24H38N2O4.2C7H8O3S/c1-14(2)9-17-13-26-8-7-16-10-21(28-5)22(29-6)11-18(16)19(26)12-20(17)30-24(27)23(25)15(3)4;2*1-6-2-4-7(5-3-6)11(8,9)10/h10-11,14-15,17,19-20,23H,7-9,12-13,25H2,1-6H3;2*2-5H,1H3,(H,8,9,10)/t17-,19-,20-,23+;;/m1../s1
    2.1.3 InChI Key
    BXGKAGLZHGYAMW-TZYFFPFWSA-N
    2.1.4 Canonical SMILES
    CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)CC1CN2CCC3=CC(=C(C=C3C2CC1OC(=O)C(C(C)C)N)OC)OC
    2.1.5 Isomeric SMILES
    CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)C[C@@H]1CN2CCC3=CC(=C(C=C3[C@H]2C[C@H]1OC(=O)[C@H](C(C)C)N)OC)OC
    2.2 Other Identifiers
    2.2.1 UNII
    5SML1T733B
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Valbenazine Ditosylate

    2. 1639208-54-0

    3. Valbenazine Tosilate

    4. Valbenazine (tosylate)

    5. Nbi-98854 Ditosylate

    6. Valbenazine Tosylate [usan]

    7. 5sml1t733b

    8. 1639208-54-0 (tosylayte)

    9. Valbenazine Tosilate (jan)

    10. Valbenazine Tosylate (usan)

    11. Valbenazine Tosilate [jan]

    12. (2r,3r,11br)-3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2h-pyrido[2,1-a]isoquinolin-2-yl L-valinate Di(4-methylbenzenesulfonate)

    13. L-valine, (2r,3r,11br)-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2h-benzo(a)quinolizin-2-yl Ester, 4-methylbenzenesulfonate (1:2)

    14. Ingrezza (tn)

    15. Nbi-98854 Tosylate

    16. Unii-5sml1t733b

    17. Valbenazine Tosylate (1:2)

    18. Chembl3707248

    19. Schembl18863051

    20. Valbenazine Tosylate [mi]

    21. Dtxsid201026308

    22. Hy-16771a

    23. S9500

    24. Valbenazine Tosilate [who-dd]

    25. Ccg-270445

    26. Valbenazine Tosylate [orange Book]

    27. Cs-0030913

    28. D10999

    29. Q27262815

    30. (2r,3r,11br)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2h-benzo(a)quinolizin-2-yl L-valinate Bis(4-methylbenzenesulfonate)

    31. [(2r,3r,11br)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1h-benzo[a]quinolizin-2-yl] (2s)-2-amino-3-methylbutanoate;4-methylbenzenesulfonic Acid

    2.4 Create Date
    2015-11-09
    3 Chemical and Physical Properties
    Molecular Weight 763.0 g/mol
    Molecular Formula C38H54N2O10S2
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count12
    Rotatable Bond Count10
    Exact Mass762.32198827 g/mol
    Monoisotopic Mass762.32198827 g/mol
    Topological Polar Surface Area200 Ų
    Heavy Atom Count52
    Formal Charge0
    Complexity776
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count3
    4 Drug and Medication Information
    4.1 Drug Information
    1 of 1  
    Drug NameINGREZZA
    Active IngredientVALBENAZINE TOSYLATE
    CompanyNEUROCRINE (Application Number: N209241. Patents: 8039627, 8357697)