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    Dapansutrile

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    2D Structure
    Also known as: 54863-37-5, 3-methanesulfonylpropanenitrile, 3-(methylsulfonyl)propanenitrile, Olt1177, Olt-1177, Dapansutrile [inn]
    Molecular Formula
    C4H7NO2S
    Molecular Weight
    133.17  g/mol
    InChI Key
    LQFRYKBDZNPJSW-UHFFFAOYSA-N
    FDA UNII
    2Z03364G96
    Dapansutrile is an orally bioavailable inhibitor of the innate immune signaling sensor nucleotide-binding domain and leucine-rich repeat (NLR) family pyrin domain containing 3 (NLRP3; NACHT, LRR and PYD containing protein 3; NALP3), with potential immunomodulatory and anti-inflammatory activities. Upon oral administration, dapansutrile specifically binds to and inhibits NLRP3, the sensor component of the NLRP3 inflammasome, and prevents the formation of the NLRP3 inflammasome. This inhibits the production of the pro-inflammatory cytokines interleukin-1-beta (IL-1beta) and interleukin-18 (IL-18), which may prevent or reduce inflammation. NLRP3 plays an important role in immunity and inflammation.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-methylsulfonylpropanenitrile
    2.1.2 InChI
    InChI=1S/C4H7NO2S/c1-8(6,7)4-2-3-5/h2,4H2,1H3
    2.1.3 InChI Key
    LQFRYKBDZNPJSW-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CS(=O)(=O)CCC#N
    2.2 Other Identifiers
    2.2.1 UNII
    2Z03364G96
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 3-(methylsulfonyl)propanenitrile

    2. Olt-1177

    3. Olt117

    4. Olt1177

    2.3.2 Depositor-Supplied Synonyms

    1. 54863-37-5

    2. 3-methanesulfonylpropanenitrile

    3. 3-(methylsulfonyl)propanenitrile

    4. Olt1177

    5. Olt-1177

    6. Dapansutrile [inn]

    7. 3-methylsulfonylpropionitrile

    8. 3-methylsulfonylpropanenitrile

    9. 3-(methanesulfonyl)propanenitrile

    10. Propanenitrile, 3-(methylsulfonyl)-

    11. 2z03364g96

    12. Dapansutrile(olt1177)

    13. Dapansutrile (usan/inn)

    14. Dapansutrile [usan:inn]

    15. Dapansutrile [usan]

    16. Dapansutrile (olt1177)

    17. Dapansutrile [who-dd]

    18. 3-methylsulphonyl-propionitrile

    19. Schembl9934796

    20. Chembl3989943

    21. Gtpl10056

    22. Dtxsid601336541

    23. Unii-2z03364g96

    24. Ex-a4519

    25. Bdbm50505850

    26. S8907

    27. Zinc32005410

    28. Akos010140086

    29. Ac-36465

    30. Bs-45330

    31. Hy-17629

    32. Cs-0016785

    33. D5955

    34. D10920

    35. E74469

    36. A936206

    37. Q27255815

    38. Z2719319073

    2.4 Create Date
    2007-02-08
    3 Chemical and Physical Properties
    Molecular Weight 133.17 g/mol
    Molecular Formula C4H7NO2S
    XLogP3-0.7
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count2
    Exact Mass133.01974964 g/mol
    Monoisotopic Mass133.01974964 g/mol
    Topological Polar Surface Area66.3 Ų
    Heavy Atom Count8
    Formal Charge0
    Complexity190
    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

    Anti-Inflammatory Agents

    Substances that reduce or suppress INFLAMMATION. (See all compounds classified as Anti-Inflammatory Agents.)

    4.2 Mechanism of Action

    Dapansutrile specifically inhibits the NLRP3 inflammasome and subsequent activation of IL-1. It is currently being investigated against gout flares, joint pain and COVID-19.