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Brequinar

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Also known as: 96187-53-0, 6-fluoro-2-(2'-fluoro-[1,1'-biphenyl]-4-yl)-3-methylquinoline-4-carboxylic acid, Brequinar [inn], Brequinarum, Biphenquinate, 6-fluoro-2-(2'-fluorobiphenyl-4-yl)-3-methylquinoline-4-carboxylic acid

Molecular Formula

C₂₃H₁₅F₂NO₂

Molecular Weight

375.4 g/mol

InChI Key

PHEZJEYUWHETKO-UHFFFAOYSA-N

FDA UNII

5XL19F49H6

Brequinar is a synthetic quinolinecarboxylic acid analogue with antineoplastic properties. Brequinar inhibits the enzyme dihydroorotate dehydrogenase, thereby blocking de novo pyrimidine biosynthesis. This agent may also enhance the in vivo antitumor effect of antineoplastic agents such as 5-FU. (NCI04)

1 2D Structure

Brequinar

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinoline-4-carboxylic acid

2.1.2 InChI

InChI=1S/C23H15F2NO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12H,1H3,(H,27,28)

2.1.3 InChI Key

PHEZJEYUWHETKO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C2=C(C=CC(=C2)F)N=C1C3=CC=C(C=C3)C4=CC=CC=C4F)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

5XL19F49H6

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 6-fluoro-2-(2'-fluoro-1,1'-biphenyl-4-yl)-3-methyl-4-quinolinecarboxylic Acid

2. 6-fluoro-2-(2'-fluoro-1,1'-biphenyl-4-yl)-3-methyl-4-quinolinecarboxylic Acid Sodium

3. Brequinar Potassium

4. Brequinar Sodium

5. Brequinar Sodium Salt

6. Dup 785

7. Dup-785

8. Nsc 368390

9. Nsc-368390

2.3.2 Depositor-Supplied Synonyms

1. 96187-53-0

2. 6-fluoro-2-(2'-fluoro-[1,1'-biphenyl]-4-yl)-3-methylquinoline-4-carboxylic Acid

3. Brequinar [inn]

4. Brequinarum

5. Biphenquinate

6. 6-fluoro-2-(2'-fluorobiphenyl-4-yl)-3-methylquinoline-4-carboxylic Acid

7. Nsc 368390

8. 6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinoline-4-carboxylic Acid

9. Dup785

10. 5xl19f49h6

11. Bipenquinate

12. Nsc368390

13. Brequinarum [latin]

14. 6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methyl-quinoline-4-carboxylic Acid

15. 4-quinolinecarboxylic Acid, 6-fluoro-2-(2'-fluoro(1,1'-biphenyl)-4-yl)-3-methyl-

16. 6-fluoro-2-(2'-fluoro-1,1'-biphenyl-4-yl)-3-methylquinoline-4-carboxylic Acid

17. Brequinarum [inn-latin]

18. 4-quinolinecarboxylic Acid, 6-fluoro-2-(2'-fluoro[1,1'-biphenyl]-4-yl)-3-methyl-

19. Unii-5xl19f49h6

20. 6-fluoro-2-{2'-fluoro-[1,1'-biphenyl]-4-yl}-3-methylquinoline-4-carboxylic Acid

21. Brequinar [mi]

22. Brequinar [who-dd]

23. Neuro_000208

24. Schembl49400

25. Chembl38434

26. Dup785; Biphenquinate; Bpq

27. Gtpl7406

28. Bdbm15339

29. Dtxsid00242165

30. Tqr0591

31. Chebi:177387

32. Hms3749m07

33. Amy36630

34. Bcp06006

35. Ex-a1515

36. Zinc1587011

37. Mfcd00866437

38. S6626

39. Akos016001465

40. Cs-7842

41. Db03523

42. 4-quinolinecarboxylic Acid,6-fluoro-2-(2'-fluoro[1,1'-biphenyl]-4- Yl)-3-methyl-

43. Ncgc00480786-05

44. Ac-35372

45. Ds-15411

46. Nci60_003391

47. Db-080409

48. Hy-108325

49. B5707

50. Ft-0757290

51. C77324

52. A847266

53. J-515994

54. Bpq; Biphenquinate; Dup 785; Dup785; Dup-785

55. Q27075486

56. Z2465619914

57. 6-fluoro-2-(2'-fluoro[biphenyl]-4-yl)-3-methylquinoline-4-carboxylic Acid

58. 2-(2'-fluoro-1,1'-biphenyl-4-yl)-6-fluoro-3-methyl-4-quinolinecarboxylic Acid

59. 6-fluoro-2-(2'-fluoro-[11'-biphenyl]-4-yl)-3-methylquinoline-4-carboxylic Acid

60. 6-fluoro-2-(2'-fluoro-1,1 '-biphe-nyl-4-yl)-3-methyl-4-quinolinecarboxylic Acid

61. 6-fluoro-2-(2'-fluoro-4-biphenylyl)-3-methyl-4-quinolinecarboxylate

62. 6-fluoro-2-(2'-fluoro[1,1'-biphenyl]-4-yl)-3-methyl-4-quinolinecarboxylic Acid

63. 6-fluoro-2-(2'-fluoro[1,1'-biphenyl]-4-yl)-3-methyl-4-quinolinecarboxylic Acid #

64. 6-fluoro-2-(2'-fluoro[1,1'-biphenyl]-4-yl)-3-methylquinoline-4-carboxylic Acid

65. 6-fluoro-2-(2'-fluoro-[1,1'-biphenyl]-4-yl)-3-methyl-4-quinolinecarboxylic Acid, (*sodium Sal*)

2.4 Create Date

2005-03-28

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₁₅F₂NO₂
Molecular Weight	375.4 g/mol
XLogP3	5.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	375.10708505 g/mol
Monoisotopic Mass	375.10708505 g/mol
Topological Polar Surface Area	50.2 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	551
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

Immunosuppressive Agents

Agents that suppress immune function by one of several mechanisms of action. Classical cytotoxic immunosuppressants act by inhibiting DNA synthesis. Others may act through activation of T-CELLS or by inhibiting the activation of HELPER CELLS. While immunosuppression has been brought about in the past primarily to prevent rejection of transplanted organs, new applications involving mediation of the effects of INTERLEUKINS and other CYTOKINES are emerging. (See all compounds classified as Immunosuppressive Agents.)

Enzyme Inhibitors

Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction. (See all compounds classified as Enzyme Inhibitors.)

Antineoplastic Agents

Substances that inhibit or prevent the proliferation of NEOPLASMS. (See all compounds classified as Antineoplastic Agents.)

Drugs in Development