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    Danirixin

    DIGITAL CONTENT

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 954126-98-8, Gsk1325756, Gsk-1325756b, Gsk1325756b, R318pgh5vp, Danirixin (gsk1325756)
    Molecular Formula
    C19H21ClFN3O4S
    Molecular Weight
    441.9  g/mol
    InChI Key
    NGYNBSHYFOFVLS-LBPRGKRZSA-N
    FDA UNII
    R318PGH5VP
    Danirixin has been used in trials studying the treatment and basic science of Virus Diseases, Nutritional Status, Pulmonary Disease, Chronic Obstructive, and Infections, Respiratory Syncytial Virus.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-(3-fluoro-2-methylphenyl)urea
    2.1.2 InChI
    InChI=1S/C19H21ClFN3O4S/c1-11-14(21)5-2-6-15(11)23-19(26)24-16-8-7-13(20)18(17(16)25)29(27,28)12-4-3-9-22-10-12/h2,5-8,12,22,25H,3-4,9-10H2,1H3,(H2,23,24,26)/t12-/m0/s1
    2.1.3 InChI Key
    NGYNBSHYFOFVLS-LBPRGKRZSA-N
    2.1.4 Canonical SMILES
    CC1=C(C=CC=C1F)NC(=O)NC2=C(C(=C(C=C2)Cl)S(=O)(=O)C3CCCNC3)O
    2.1.5 Isomeric SMILES
    CC1=C(C=CC=C1F)NC(=O)NC2=C(C(=C(C=C2)Cl)S(=O)(=O)[C@H]3CCCNC3)O
    2.2 Other Identifiers
    2.2.1 UNII
    R318PGH5VP
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Gsk1325756

    2. N-(4-chloro-2-hydroxy-3-(3-piperidinylsulfonyl)phenyl)-n'-(3-fluoro-2-methylphenyl)urea

    2.3.2 Depositor-Supplied Synonyms

    1. 954126-98-8

    2. Gsk1325756

    3. Gsk-1325756b

    4. Gsk1325756b

    5. R318pgh5vp

    6. Danirixin (gsk1325756)

    7. (s)-1-(4-chloro-2-hydroxy-3-(piperidin-3-ylsulfonyl)phenyl)-3-(3-fluoro-2-methylphenyl)urea

    8. 1-(4-chloro-2-hydroxy-3-(((3s)-piperidine-3-sulfonyl)phenyl)-3-(3-fluoro-2-methylphenyl)urea

    9. Gsk-1325756

    10. 1-[4-chloro-2-hydroxy-3-[(3s)-piperidin-3-yl]sulfonylphenyl]-3-(3-fluoro-2-methylphenyl)urea

    11. Danirixin [usan:inn]

    12. Unii-r318pgh5vp

    13. Gsk 1325756

    14. Danirixin [inn]

    15. Danirixin (usan/inn)

    16. Danirixin [usan]

    17. Danirixin [who-dd]

    18. Gtpl8500

    19. Schembl1198688

    20. Chembl3039531

    21. Ex-a1178

    22. Mfcd27987922

    23. Zinc95627831

    24. Cs-5465

    25. Db11922

    26. Ac-36168

    27. Hy-19768

    28. S6620

    29. D10387

    30. Q27076980

    31. N-(4-chloro-2-hydroxy-3-(3-piperidinylsulfonyl)phenyl)-n'-(3-fluoro-2-methylphenyl)urea

    32. Urea, N-[4-chloro-2-hydroxy-3-[(3s)-3-piperidinylsulfonyl]phenyl]-n'-(3-fluoro-2-methylphenyl)-

    2.4 Create Date
    2008-05-19
    3 Chemical and Physical Properties
    Molecular Weight 441.9 g/mol
    Molecular Formula C19H21ClFN3O4S
    XLogP33.1
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count4
    Exact Mass441.0925332 g/mol
    Monoisotopic Mass441.0925332 g/mol
    Topological Polar Surface Area116 Ų
    Heavy Atom Count29
    Formal Charge0
    Complexity677
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1