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    Cimicoxib

    ACTIVE PHARMA INGREDIENTS

    INTERMEDIATES

    PharmaCompass
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    2D Structure
    Also known as: 265114-23-6, Cimalgex, Cimicoxib [inn], Ur-8880, 4-(4-chloro-5-(3-fluoro-4-methoxyphenyl)-1h-imidazol-1-yl)benzenesulfonamide, W7fhj107mc
    Molecular Formula
    C16H13ClFN3O3S
    Molecular Weight
    381.8  g/mol
    InChI Key
    KYXDNECMRLFQMZ-UHFFFAOYSA-N
    FDA UNII
    W7FHJ107MC
    Cimicoxib is a selective COX-2 inhibitor being developed by Affectis as a treatment for depression and schizophrenia. If approved, Cimicoxib would be the first drug in decades to treat depression by a new mechanism of action.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]benzenesulfonamide
    2.1.2 InChI
    InChI=1S/C16H13ClFN3O3S/c1-24-14-7-2-10(8-13(14)18)15-16(17)20-9-21(15)11-3-5-12(6-4-11)25(19,22)23/h2-9H,1H3,(H2,19,22,23)
    2.1.3 InChI Key
    KYXDNECMRLFQMZ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC1=C(C=C(C=C1)C2=C(N=CN2C3=CC=C(C=C3)S(=O)(=O)N)Cl)F
    2.2 Other Identifiers
    2.2.1 UNII
    W7FHJ107MC
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 265114-23-6

    2. Cimalgex

    3. Cimicoxib [inn]

    4. Ur-8880

    5. 4-(4-chloro-5-(3-fluoro-4-methoxyphenyl)-1h-imidazol-1-yl)benzenesulfonamide

    6. W7fhj107mc

    7. 4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]benzenesulfonamide

    8. Chembl435381

    9. Chebi:76127

    10. Cimicoxib (ema Epar: Veterinary)

    11. 4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)-1h-imidazol-1-yl]benzenesulfonamide

    12. Ur 8880;ur-8880;ur8880

    13. Benzenesulfonamide, 4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)-1h-imidazol-1-yl]-

    14. Unii-w7fhj107mc

    15. Cimicoxib [mi]

    16. Schembl3123310

    17. Dtxsid30181093

    18. Bcp24933

    19. Zinc1494105

    20. Bdbm50131593

    21. Db05095

    22. Ncgc00531794-01

    23. Hy-100516

    24. Cs-0019655

    25. Q5120133

    26. 4-[4-chloro-5-(3-fluoro-4-methoxy-phenyl)imidazol-1-yl]benzenesulfonamide

    27. 4-[4-chloro-5-(3-fluoro-4-methoxy-phenyl)-imidazol-1-yl]-benzenesulfonamide

    28. Cimicoxib;4-(4-chloro-5-(3-fluoro-4-methoxyphenyl)-1h-imidazol-1-yl)benzene Sulfonamide

    2.4 Create Date
    2005-08-09
    3 Chemical and Physical Properties
    Molecular Weight 381.8 g/mol
    Molecular Formula C16H13ClFN3O3S
    XLogP32.9
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count4
    Exact Mass381.0350183 g/mol
    Monoisotopic Mass381.0350183 g/mol
    Topological Polar Surface Area95.6 Ų
    Heavy Atom Count25
    Formal Charge0
    Complexity553
    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 depression.

    Relief of pain and inflammation associated with osteoarthritis .

    Management of peri-operative pain due to orthopaedic or soft-tissue surgeries.

    5 Pharmacology and Biochemistry
    5.1 ATC Code

    QM01AH93

    5.2 Mechanism of Action

    Depression and schizophrenia are inflammatory diseases. Increased levels of pro-inflammatory cytokines and prostaglandin E (PGE) have repeatedly been described in major depression. COX-2 inhibitors inhibit production of both. Cimicoxib is a selective COX-2 inhibitor. The mechanism by which some COX-2 inhibitors work in depression could be linked to their anti-inflammatory mechanisms.