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    Atabecestat

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    DIGITAL CONTENT

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    2D Structure
    Also known as: Jnj-54861911, 1200493-78-2, Jnj-54861911-aaa, Atabecestat [inn], Rsc-385896, Atabecestat [usan]
    Molecular Formula
    C18H14FN5OS
    Molecular Weight
    367.4  g/mol
    InChI Key
    VLLFGVHGKLDDLW-SFHVURJKSA-N
    FDA UNII
    2834W8D6GK
    Atabecestat is under investigation in clinical trial NCT02211079 (A Study to Assess Effect of JNJ-54861911 on Pharmacokinetics of Cocktail Representatives for Cytochrome P450 (CYP) 3A4, CYP2B6, CYP2C9, and CYP1A2 Substrates).
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
    2.1.2 InChI
    InChI=1S/C18H14FN5OS/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15/h2-8,10H,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1
    2.1.3 InChI Key
    VLLFGVHGKLDDLW-SFHVURJKSA-N
    2.1.4 Canonical SMILES
    CC1(C=CSC(=N1)N)C2=C(C=CC(=C2)NC(=O)C3=NC=C(C=C3)C#N)F
    2.1.5 Isomeric SMILES
    C[C@]1(C=CSC(=N1)N)C2=C(C=CC(=C2)NC(=O)C3=NC=C(C=C3)C#N)F
    2.2 Other Identifiers
    2.2.1 UNII
    2834W8D6GK
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 2-pyridinecarboxamide, N-(3-((4s)-2-amino-4-methyl-4h-1,3-thiazin-4-yl)-4-fluorophenyl)-5-cyano-

    2. Jnj-54861911

    3. N-(3-((4s)-2-amino-4-methyl-4h-1,3-thiazin-4-yl)-4-fluorophenyl)-5-cyano-2-pyridinecarboxamide

    2.3.2 Depositor-Supplied Synonyms

    1. Jnj-54861911

    2. 1200493-78-2

    3. Jnj-54861911-aaa

    4. Atabecestat [inn]

    5. Rsc-385896

    6. Atabecestat [usan]

    7. 2834w8d6gk

    8. (s)-n-(3-(2-amino-4-methyl-4h-1,3-thiazin-4-yl)-4-fluorophenyl)-5-cyanopicolinamide

    9. C18h14fn5os

    10. 2-pyridinecarboxamide, N-(3-((4s)-2-amino-4-methyl-4h-1,3-thiazin-4-yl)-4-fluorophenyl)-5-cyano-

    11. N-[3-[(4s)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide

    12. N-[3-[(4s)-2-azanyl-4-methyl-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide

    13. Atabecestat (usan/inn)

    14. Atabecestat [usan:inn]

    15. Unii-2834w8d6gk

    16. Gtpl9963

    17. Chembl3916243

    18. Schembl12359105

    19. Bdbm210070

    20. Ex-a6458

    21. Db15307

    22. Rsc- 385896

    23. Hy-109052

    24. Cs-0031557

    25. D11456

    26. Us9270353, 17

    27. H3c

    28. N-(3-((4s)-2-amino-4-methyl-4h-1,3-thiazin-4-yl)-4-fluorophenyl)-5- Cyanopyridine-2-carboxamide

    29. N-(3-((4s)-2-amino-4-methyl-4h-1,3-thiazin-4-yl)-4-fluorophenyl)-5-cyano-2-pyridinecarboxamide

    2.4 Create Date
    2012-11-30
    3 Chemical and Physical Properties
    Molecular Weight 367.4 g/mol
    Molecular Formula C18H14FN5OS
    XLogP32
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count3
    Exact Mass367.09030942 g/mol
    Monoisotopic Mass367.09030942 g/mol
    Topological Polar Surface Area130 Ų
    Heavy Atom Count26
    Formal Charge0
    Complexity659
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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