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    Nitroaspirin

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 175033-36-0, Ncx-4016, No-aspirin 1, Ncx 4016, [3-(nitrooxymethyl)phenyl] 2-acetyloxybenzoate, No-asa
    Molecular Formula
    C16H13NO7
    Molecular Weight
    331.28  g/mol
    InChI Key
    IOJUJUOXKXMJNF-UHFFFAOYSA-N
    FDA UNII
    EH04H13L6B
    Nitric Oxide-Releasing Acetylsalicylic Acid Derivative is a nitric oxide (NO) donating derivative of acetylsalicylic acid with anti-inflammatory, analgesic, antipyretic, antithrombotic, gastroprotective and potential antitumor activities. The acetylsalicylic acid derivative moiety of this agent inhibits the activities of cyclooxygenase (COX) I and II, preventing the formation of prostaglandins and thromboxanes. A reduction in prostaglandin synthesis accounts for this agent's anti-inflammatory, anti-pyretic and analgesic activities; a reduction in thromboxane A2 synthesis results in an irreversible inhibition of platelet aggregation. NO donation by this agent, after cleavage from the acetylsalicylic acid derivative in vivo, may protect the gastric mucosa against the damaging effects of the aspirin derivative by modulating prostaglandins. In tumor cells, the NO donating moiety may block the cell cycle in the G1 and G2 phases and may induce apoptosis through caspase-mediated mechanisms.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [3-(nitrooxymethyl)phenyl] 2-acetyloxybenzoate
    2.1.2 InChI
    InChI=1S/C16H13NO7/c1-11(18)23-15-8-3-2-7-14(15)16(19)24-13-6-4-5-12(9-13)10-22-17(20)21/h2-9H,10H2,1H3
    2.1.3 InChI Key
    IOJUJUOXKXMJNF-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(=O)OC1=CC=CC=C1C(=O)OC2=CC=CC(=C2)CO[N+](=O)[O-]
    2.2 Other Identifiers
    2.2.1 UNII
    EH04H13L6B
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 2-acetoxybenzoate-2-(1-nitroxymethyl)phenyl Ester

    2. Ncx 4016

    3. Ncx-4016

    4. Nitric Oxide-releasing Aspirin

    2.3.2 Depositor-Supplied Synonyms

    1. 175033-36-0

    2. Ncx-4016

    3. No-aspirin 1

    4. Ncx 4016

    5. [3-(nitrooxymethyl)phenyl] 2-acetyloxybenzoate

    6. No-asa

    7. 3-((nitrooxy)methyl)phenyl 2-(acetyloxy)benzoate

    8. Eh04h13l6b

    9. Benzoic Acid, 2-(acetyloxy)-, 3-((nitrooxy)methyl)phenyl Ester

    10. 3-[(nitrooxy)methyl]phenyl 2-(acetyloxy)benzoate

    11. M-no-asa

    12. Benzoic Acid, 2-(acetyloxy)-, 3-[(nitrooxy)methyl]phenyl Ester

    13. 3-(nitroxymethyl)phenyl 2-acetoxybenzoate

    14. M-no-aspirin

    15. Nitric Oxide-releasing Aspirin

    16. 2-acetoxybenzoate-2-(1-nitroxymethyl)phenyl Ester

    17. 2-((nitrooxy)methyl)phenyl 2-(acetyloxy)benzoate

    18. 2-acetoxybenzoic Acid 3-nitrooxymethylphenyl Ester

    19. Unii-eh04h13l6b

    20. Benzoic Acid, 2-(acetyloxy)-, 2-((nitrooxy)methyl)phenyl Ester

    21. Schembl19524

    22. Chembl374385

    23. Gtpl9018

    24. Zinc22315

    25. Dtxsid60938618

    26. Ncx4016

    27. Chebi:125482

    28. Bcp24321

    29. Benzoic Acid,2-(acetyloxy)-, 3-[(nitrooxy)methyl]phenyl Ester

    30. Akos025294730

    31. Ccg-208118

    32. Db12445

    33. Hy-123823

    34. 3-((nitrooxy)methyl)phenyl2-acetoxybenzoate

    35. Cs-0086219

    36. Ft-0673020

    37. Ncx 4016, >=98% (hplc)

    38. 3-((nitrooxy)methyl)phenyl 2-acetoxybenzoate

    39. 2-acetoxy Benzoic Acid-3-nitrooxymethyl Phenyl Ester

    40. J-011058

    41. Q3877377

    42. Brd-k08807999-001-01-6

    43. 2-(acetyloxy)-(3-(nitroxymethyl)phenyl)benzoic Acid

    44. (2-{[(1s)-1-(5-fluoro(2-pyridyl))ethyl]amino}-5-chloropyrimidin-4-yl)[5-(methylethoxy)pyrazol-3-yl]amine

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 331.28 g/mol
    Molecular Formula C16H13NO7
    XLogP32.9
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count7
    Exact Mass331.06920175 g/mol
    Monoisotopic Mass331.06920175 g/mol
    Topological Polar Surface Area108 Ų
    Heavy Atom Count24
    Formal Charge0
    Complexity462
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Platelet Aggregation Inhibitors

    Drugs or agents which antagonize or impair any mechanism leading to blood platelet aggregation, whether during the phases of activation and shape change or following the dense-granule release reaction and stimulation of the prostaglandin-thromboxane system. (See all compounds classified as Platelet Aggregation Inhibitors.)

    Cysteine Proteinase Inhibitors

    Exogenous and endogenous compounds which inhibit CYSTEINE ENDOPEPTIDASES. (See all compounds classified as Cysteine Proteinase Inhibitors.)

    Anti-Inflammatory Agents, Non-Steroidal

    Anti-inflammatory agents that are non-steroidal in nature. In addition to anti-inflammatory actions, they have analgesic, antipyretic, and platelet-inhibitory actions. They act by blocking the synthesis of prostaglandins by inhibiting cyclooxygenase, which converts arachidonic acid to cyclic endoperoxides, precursors of prostaglandins. Inhibition of prostaglandin synthesis accounts for their analgesic, antipyretic, and platelet-inhibitory actions; other mechanisms may contribute to their anti-inflammatory effects. (See all compounds classified as Anti-Inflammatory Agents, Non-Steroidal.)

    Fibrinolytic Agents

    Fibrinolysin or agents that convert plasminogen to FIBRINOLYSIN. (See all compounds classified as Fibrinolytic Agents.)