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    Elenbecestat

    ACTIVE PHARMA INGREDIENTS

    DIGITAL CONTENT

    PharmaCompass
    $ API Ref.Price (USD/KG) : 484,550Xls

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    2D Structure
    Also known as: 1388651-30-6, E2609, E-2609, Elenbecestat [inn], Elenbecestat [usan], Rxj96xl94h
    Molecular Formula
    C19H18F3N5O2S
    Molecular Weight
    437.4  g/mol
    InChI Key
    AACUJFVOHGRMTR-DPXNYUHVSA-N
    FDA UNII
    RXJ96XL94H
    Elenbecestat is under investigation in clinical trial NCT02956486 (A 24-Month Study to Evaluate the Efficacy and Safety of Elenbecestat (E2609) in Subjects With Early Alzheimer's Disease).
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-[3-[(4aS,5R,7aS)-2-amino-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide
    2.1.2 InChI
    InChI=1S/C19H18F3N5O2S/c1-9-12-7-30-18(23)27-19(12,8-29-9)11-4-10(2-3-13(11)20)26-17(28)15-6-24-14(5-25-15)16(21)22/h2-6,9,12,16H,7-8H2,1H3,(H2,23,27)(H,26,28)/t9-,12-,19-/m1/s1
    2.1.3 InChI Key
    AACUJFVOHGRMTR-DPXNYUHVSA-N
    2.1.4 Canonical SMILES
    CC1C2CSC(=NC2(CO1)C3=C(C=CC(=C3)NC(=O)C4=NC=C(N=C4)C(F)F)F)N
    2.1.5 Isomeric SMILES
    C[C@@H]1[C@H]2CSC(=N[C@]2(CO1)C3=C(C=CC(=C3)NC(=O)C4=NC=C(N=C4)C(F)F)F)N
    2.2 Other Identifiers
    2.2.1 UNII
    RXJ96XL94H
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 1388651-30-6

    2. E2609

    3. E-2609

    4. Elenbecestat [inn]

    5. Elenbecestat [usan]

    6. Rxj96xl94h

    7. N-[3-[(4as,5r,7as)-2-amino-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide

    8. 2-pyrazinecarboxamide, N-(3-((4as,5r,7as)-2-amino-5,7-dihydro-5-methyl-4h-furo(3,4-d)(1,3)thiazin-7a(4ah)-yl)-4-fluorophenyl)-5-(difluoromethyl)-

    9. N-(3-((4as,5r,7as)-2-amino-5-methyl-4a,5-dihydro-4h-furo(3,4-d)(1,3)thiazin-7a(7h)-yl)-4-fluorophenyl)-5-(difluoromethyl)pyrazine-2-carboxamide

    10. Elenbecestat; E2609

    11. Elenbecestat (jan/usan)

    12. Elenbecestat [jan]

    13. Elenbecestat [usan:inn]

    14. Unii-rxj96xl94h

    15. Emapalumab [who-dd]

    16. Elenbecestat [who-dd]

    17. Gtpl9818

    18. Schembl2620149

    19. Chembl4204869

    20. Ex-a3151

    21. Bdbm50510823

    22. S8600

    23. Db15391

    24. Ac-36887

    25. Hy-109055

    26. Cs-0031645

    27. E2609e2609

    28. D11509

    29. D87146

    30. E 2609

    2.4 Create Date
    2012-08-19
    3 Chemical and Physical Properties
    Molecular Weight 437.4 g/mol
    Molecular Formula C19H18F3N5O2S
    XLogP31.4
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count4
    Exact Mass437.11333049 g/mol
    Monoisotopic Mass437.11333049 g/mol
    Topological Polar Surface Area128 Ų
    Heavy Atom Count30
    Formal Charge0
    Complexity687
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1