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    Zibotentan

    DEVELOPMENTS

    PharmaCompass
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    2D Structure
    Also known as: 186497-07-4, Zd4054, Zibotentan (zd4054), Zd-4054, 2-(4-(1,3,4-oxadiazol-2-yl)phenyl)-n-(3-methoxy-5-methylpyrazin-2-yl)pyridine-3-sulfonamide, N-(3-methoxy-5-methylpyrazin-2-yl)-2-[4-(1,3,4-oxadiazol-2-yl)phenyl]pyridine-3-sulfonamide
    Molecular Formula
    C19H16N6O4S
    Molecular Weight
    424.4  g/mol
    InChI Key
    FJHHZXWJVIEFGJ-UHFFFAOYSA-N
    FDA UNII
    8054MM4902
    Zibotentan is an orally available selective antagonist of the endothelin-A (ET-A) receptor with potential antineoplastic activity. Zibotentan binds selectively to the ET-A receptor, thereby inhibiting endothelin-mediated mechanisms that promote tumor cell proliferation.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-(3-methoxy-5-methylpyrazin-2-yl)-2-[4-(1,3,4-oxadiazol-2-yl)phenyl]pyridine-3-sulfonamide
    2.1.2 InChI
    InChI=1S/C19H16N6O4S/c1-12-10-21-17(19(23-12)28-2)25-30(26,27)15-4-3-9-20-16(15)13-5-7-14(8-6-13)18-24-22-11-29-18/h3-11H,1-2H3,(H,21,25)
    2.1.3 InChI Key
    FJHHZXWJVIEFGJ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=CN=C(C(=N1)OC)NS(=O)(=O)C2=C(N=CC=C2)C3=CC=C(C=C3)C4=NN=CO4
    2.2 Other Identifiers
    2.2.1 UNII
    8054MM4902
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Trans,trans-2(4-methoxyphenyl)-4-(1-3-benzodiazol-5-yl)-1-(dibutylaminocarbonylmethyl)pyrrolidine-3-carboxylic Acid

    2. Zd4054

    2.3.2 Depositor-Supplied Synonyms

    1. 186497-07-4

    2. Zd4054

    3. Zibotentan (zd4054)

    4. Zd-4054

    5. 2-(4-(1,3,4-oxadiazol-2-yl)phenyl)-n-(3-methoxy-5-methylpyrazin-2-yl)pyridine-3-sulfonamide

    6. N-(3-methoxy-5-methylpyrazin-2-yl)-2-[4-(1,3,4-oxadiazol-2-yl)phenyl]pyridine-3-sulfonamide

    7. Zd 4054

    8. Zibotentan (zd4054 )

    9. N-(3-methoxy-5-methyl-2-pyrazinyl)-2-[4-(1,3,4-oxadiazol-2-yl)phenyl]-3-pyridinesulfonamide

    10. 8054mm4902

    11. C19h16n6o4s

    12. Zibotentan [usan:inn:jan]

    13. Unii-8054mm4902

    14. Zibotentanzd4054

    15. Zibotentan,zd4054

    16. Zibotentan [mi]

    17. Zibotentan [inn]

    18. Zibotentan [jan]

    19. Zibotentan [usan]

    20. Zibotentan [mart.]

    21. Zd4054 Form 1

    22. Zibotentan [who-dd]

    23. Mls006011121

    24. Schembl847090

    25. Zibotentan (jan/usan/inn)

    26. Gtpl3539

    27. Chembl1628688

    28. Zibotentan, >=98% (hplc)

    29. Chebi:94573

    30. Dtxsid70870171

    31. Hms3654h10

    32. Bcp02389

    33. Bdbm50532593

    34. Mfcd09955343

    35. S1456

    36. Akos015909372

    37. Ccg-264894

    38. Cs-0492

    39. Db06629

    40. Sb17118

    41. Ncgc00242479-01

    42. Ncgc00242479-02

    43. Ncgc00242479-03

    44. Ncgc00242479-05

    45. Ac-32741

    46. As-57168

    47. Hy-10088

    48. Smr004702902

    49. Ft-0768122

    50. Ns00068495

    51. Sw219504-1

    52. D07741

    53. H11009

    54. L001670

    55. Q198371

    56. Brd-k31553034-001-01-4

    57. 3-pyridinesulfonamide, N-(3-methoxy-5-methyl-2-pyrazinyl)-2-(4-(1,3,4-oxadiazol-2-yl)phenyl)-

    58. 3-pyridinesulfonamide, N-(3-methoxy-5-methylpyrazinyl)-2-(4-(1,3,4-oxadiazol-2-yl)phenyl)-

    59. N-(3-methoxy-5-methylpyrazin-2-yl)-2-(4-(1,3,4-oxadiazol-2-yl)phenyl)pridine-3-sulfonamide

    60. N-(3-methoxy-5-methylpyrazin-2-yl)-2-[4-(1,3,4-oxadiazol-2- Yl)phenyl]pyridine-3-sulfonamide

    2.4 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 424.4 g/mol
    Molecular Formula C19H16N6O4S
    XLogP31.4
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count6
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area141
    Heavy Atom Count30
    Formal Charge0
    Complexity654
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Drug and Medication Information
    4.1 Drug Indication

    Investigated for use/treatment in prostate cancer.