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    Tipelukast

    DEVELOPMENTS

    DIGITAL CONTENT

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    2D Structure
    Also known as: 125961-82-2, Kca 757, Kca-757, Mn-001, Kca757, Mn-001 (tipelukast)
    Molecular Formula
    C29H38O7S
    Molecular Weight
    530.7  g/mol
    InChI Key
    KPWYNAGOBXLMSE-UHFFFAOYSA-N
    FDA UNII
    08379P260O
    Tipelukast is under investigation for the treatment of IPF and Idiopathic pulmonary fibrosis.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[6-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylpropoxy]-2-propylphenoxy]butanoic acid
    2.1.2 InChI
    InChI=1S/C29H38O7S/c1-5-9-23-25(14-12-22(20(4)31)29(23)36-16-7-11-27(32)33)35-17-8-18-37-26-15-13-21(19(3)30)28(34)24(26)10-6-2/h12-15,34H,5-11,16-18H2,1-4H3,(H,32,33)
    2.1.3 InChI Key
    KPWYNAGOBXLMSE-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCCC1=C(C=CC(=C1OCCCC(=O)O)C(=O)C)OCCCSC2=C(C(=C(C=C2)C(=O)C)O)CCC
    2.2 Other Identifiers
    2.2.1 UNII
    08379P260O
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 4-(6-acetyl-3-(3-(4-acetyl-3-hydroxy-2-propylphenylthio)propoxy)-2-propylphenoxy)butyric Acid

    2. Kca 757

    3. Kca-757

    4. Kca757

    5. Mn 001

    6. Mn-001

    7. Mn001 Cpd

    2.3.2 Depositor-Supplied Synonyms

    1. 125961-82-2

    2. Kca 757

    3. Kca-757

    4. Mn-001

    5. Kca757

    6. Mn-001 (tipelukast)

    7. Kca 757;mn 001

    8. Tipelukast (usan)

    9. Tipelukast [usan]

    10. 08379p260o

    11. 4-(6-acetyl-3-(3-((4-acetyl-3-hydroxy-2-propylphenyl)thio)propoxy)-2-propylphenoxy)butanoic Acid

    12. Butanoic Acid, 4-[6-acetyl-3-[3-[(4-acetyl-3-hydroxy-2-propylphenyl)thio]propoxy]-2-propylphenoxy]-

    13. Tipelukast [usan:inn]

    14. Mn 001 (pharmaceutical)

    15. Unii-08379p260o

    16. 4-(6-acetyl-3-(3-(4-acetyl-3-hydroxy-2-propylphenylthio)propoxy)-2-propylphenoxy)butyric Acid

    17. 4-[6-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenylthio)propoxy]-2-propylphenoxy]butyric Acid

    18. Butanoic Acid, 4-(6-acetyl-3-(3-((4-acetyl-3-hydroxy-2-propylphenyl)thio)propoxy)-2-propylphenoxy)-

    19. Mn 001

    20. Tipelukast [inn]

    21. Tipelukast [mart.]

    22. Tipelukast [who-dd]

    23. 4-[6-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylpropoxy]-2-propylphenoxy]butanoic Acid

    24. Butanoic Acid,4-[6-acetyl-3-[3-[(4-acetyl-3-hydroxy-2-propylphenyl)thio]propoxy]-2-propylphenoxy]-

    25. Schembl154898

    26. Chembl2104988

    27. Dtxsid00925325

    28. Chebi:177735

    29. Bcp17000

    30. Zinc3796820

    31. Akos015914770

    32. Cs-6822

    33. Db12435

    34. Sb17439

    35. Hy-14938

    36. D06659

    37. 961t822

    38. L001366

    39. Q27236352

    40. Kca-757; Mn-001; Kca757; Mn001; Kca 757; Mn 001

    41. 4-(6-acetyl-3-{3-[(4-acetyl-3-hydroxy-2-propylphenyl)sulfanyl]propoxy}-2-propylphenoxy)butanoic Acid

    42. 4-[6-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propyl-phenylthio)propoxy]-2-propylphenoxy]butyric Acid

    43. 4-[6-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenyl)sulanylpropoxy]-2-propylphenoxy]butanoic Acid

    2.4 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 530.7 g/mol
    Molecular Formula C29H38O7S
    XLogP36.5
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count17
    Exact Mass530.23382472 g/mol
    Monoisotopic Mass530.23382472 g/mol
    Topological Polar Surface Area135 Ų
    Heavy Atom Count37
    Formal Charge0
    Complexity714
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1