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Chemistry

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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

Dapansutrile

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 Formula	C₄H₇NO₂S
Molecular Weight	133.17 g/mol
XLogP3	-0.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	133.01974964 g/mol
Monoisotopic Mass	133.01974964 g/mol
Topological Polar Surface Area	66.3 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	190
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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.

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