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DSSTox_CID_31484

DSSTox_CID_31484

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Also known as: 23779-99-9, Novodolan, Idarac, Diralgan, Idalon, 2,3-dihydroxypropyl 2-((8-(trifluoromethyl)quinolin-4-yl)amino)benzoate

Molecular Formula

C₂₀H₁₇F₃N₂O₄

Molecular Weight

406.4 g/mol

InChI Key

APQPGQGAWABJLN-UHFFFAOYSA-N

FDA UNII

O04HVX6A9Q

Floctafenine is an anti-inflammatory analgesic similar in action to aspirin. Floctafenine inhibits prostaglandin synthesis.

1 2D Structure

DSSTox_CID_31484

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,3-dihydroxypropyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate

2.1.2 InChI

InChI=1S/C20H17F3N2O4/c21-20(22,23)15-6-3-5-13-17(8-9-24-18(13)15)25-16-7-2-1-4-14(16)19(28)29-11-12(27)10-26/h1-9,12,26-27H,10-11H2,(H,24,25)

2.1.3 InChI Key

APQPGQGAWABJLN-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C(C(=C1)C(=O)OCC(CO)O)NC2=C3C=CC=C(C3=NC=C2)C(F)(F)F

2.2 Other Identifiers

2.2.1 UNII

O04HVX6A9Q

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Duralgin

2. Floctafenin

3. Idalon

4. Idarac

5. Novodolan

6. R 4318

7. Ru 15750

2.3.2 Depositor-Supplied Synonyms

1. 23779-99-9

2. Novodolan

3. Idarac

4. Diralgan

5. Idalon

6. 2,3-dihydroxypropyl 2-((8-(trifluoromethyl)quinolin-4-yl)amino)benzoate

7. Floctafenin

8. Ru 15750

9. R 4318

10. 2,3-dihydroxypropyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate

11. 8-trifluoromethyl-7-deschloroglafenine

12. 2,3-dihydroxypropyl 2-((8-(trifluoromethyl)-quinolin-4-yl)amino)benzoate

13. Ru-15750

14. 2,3-dihydroxypropyl N-(8-(trifluoromethyl)-4-quinolyl)anthranilate

15. O04hvx6a9q

16. Benzoic Acid, 2-((8-(trifluoromethyl)-4-quinolinyl)amino)-, 2,3-dihydroxypropyl Ester

17. R-4138

18. R-4318

19. 2-(8'-trifluoromethyl-4'-quinolylamino)benzoic Acid 2,3-dihydroxy Propyl Ester

20. 4-(o-(2',3'-dihydroxypropyloxycarbonyl)phenyl)-amino-8-trifluoromethylquinoline

21. Benzoic Acid, 2-(8'-trifluoromethyl-4'-quinolylamino)-, 2,3-dihydroxypropyl Ester

22. Benzoic Acid, 2-[[8-(trifluoromethyl)-4-quinolinyl]amino]-, 2,3-dihydroxypropyl Ester

23. Floctafenina

24. Floctafeninum

25. Duralgin

26. Floctafeninum [inn-latin]

27. Floctafenina [inn-spanish]

28. Einecs 245-881-4

29. Unii-o04hvx6a9q

30. Brn 0457808

31. Floctafenine [usan:inn:ban:jan]

32. Idarac (tn)

33. Floctafenine [mi]

34. Floctafenine [inn]

35. Floctafenine [jan]

36. Floctafenine [usan]

37. Dsstox_cid_31484

38. Dsstox_rid_97369

39. Dsstox_gsid_57695

40. Schembl26841

41. Floctafenine [mart.]

42. Floctafenine [who-dd]

43. Floctafenine (jan/usan/inn)

44. Chembl2105075

45. Dtxsid8057695

46. Chebi:31612

47. Hy-a0259

48. Tox21_113688

49. Akos015998661

50. Db08976

51. Sb73211

52. Ncgc00249912-01

53. Cas-23779-99-9

54. Cs-0017604

55. Ft-0668555

56. D01267

57. A878143

58. Q5459971

2.4 Create Date

2005-03-25

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₁₇F₃N₂O₄
Molecular Weight	406.4 g/mol
XLogP3	3.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	7
Exact Mass	406.11404151 g/mol
Monoisotopic Mass	406.11404151 g/mol
Topological Polar Surface Area	91.7 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	548
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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, 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.)

4.2 ATC Code

N - Nervous system

N02 - Analgesics

N02B - Other analgesics and antipyretics

N02BG - Other analgesics and antipyretics

N02BG04 - Floctafenine