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    LX2931

    DEVELOPMENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 948840-25-3, Lx2931, Lx-2931, Lx3305, Lx 2931, Lx-3305
    Molecular Formula
    C9H15N3O5
    Molecular Weight
    245.23  g/mol
    InChI Key
    AMXVYJYMZLDINS-RSWLNLDNSA-N
    FDA UNII
    C5AGI979T7
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1R,2S,3R)-1-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1H-imidazol-5-yl]butane-1,2,3,4-tetrol
    2.1.2 InChI
    InChI=1S/C9H15N3O5/c1-4(12-17)9-10-2-5(11-9)7(15)8(16)6(14)3-13/h2,6-8,13-17H,3H2,1H3,(H,10,11)/b12-4+/t6-,7-,8-/m1/s1
    2.1.3 InChI Key
    AMXVYJYMZLDINS-RSWLNLDNSA-N
    2.1.4 Canonical SMILES
    CC(=NO)C1=NC=C(N1)C(C(C(CO)O)O)O
    2.1.5 Isomeric SMILES
    C/C(=N\O)/C1=NC=C(N1)[C@H]([C@@H]([C@@H](CO)O)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    C5AGI979T7
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Lx 2931

    2. Lx-2931

    3. Lx2931

    2.3.2 Depositor-Supplied Synonyms

    1. 948840-25-3

    2. Lx2931

    3. Lx-2931

    4. Lx3305

    5. Lx 2931

    6. Lx-3305

    7. C5agi979t7

    8. Chembl1852164

    9. Unii-c5agi979t7

    10. Schembl304963

    11. Schembl304965

    12. Schembl10040098

    13. Bdbm50018270

    14. Db06297

    15. Lx 3305

    16. 1-(4-((1r,2s,3r)-1,2,3,4-tetrahydroxybutyl)-1h-imidazol-2-yl)ethanone Oxime

    17. (1r,2s,3r)-1-[2-[(e)-n-hydroxy-c-methylcarbonimidoyl]-1h-imidazol-5-yl]butane-1,2,3,4-tetrol

    18. Ethanone, 1-(5-((1r,2s,3r)-1,2,3,4-tetrahydroxybutyl)-1h-imidazol-2-yl)-, Oxime, (1e)-

    2.4 Create Date
    2019-01-15
    3 Chemical and Physical Properties
    Molecular Weight 245.23 g/mol
    Molecular Formula C9H15N3O5
    XLogP3-2.4
    Hydrogen Bond Donor Count6
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count5
    Exact Mass245.10117059 g/mol
    Monoisotopic Mass245.10117059 g/mol
    Topological Polar Surface Area142 Ų
    Heavy Atom Count17
    Formal Charge0
    Complexity275
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Drug and Medication Information
    4.1 Drug Indication

    Investigated for use/treatment in rheumatoid arthritis, inflammatory disorders (unspecified), and autoimmune diseases.

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