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Afloqualone

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ACTIVE PHARMA INGREDIENTS

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4 KDMF
1 Listed Suppliers

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Chemistry

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Also known as: 56287-74-2, Arofuto, 4(3h)-quinazolinone, 6-amino-2-(fluoromethyl)-3-(2-methylphenyl)-, Airomate, Hq-495, Co4u2c8orz

Molecular Formula

C₁₆H₁₄FN₃O

Molecular Weight

283.30 g/mol

InChI Key

VDOSWXIDETXFET-UHFFFAOYSA-N

FDA UNII

CO4U2C8ORZ

1 2D Structure

Afloqualone

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-amino-2-(fluoromethyl)-3-(2-methylphenyl)quinazolin-4-one

2.1.2 InChI

InChI=1S/C16H14FN3O/c1-10-4-2-3-5-14(10)20-15(9-17)19-13-7-6-11(18)8-12(13)16(20)21/h2-8H,9,18H2,1H3

2.1.3 InChI Key

VDOSWXIDETXFET-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC=CC=C1N2C(=NC3=C(C2=O)C=C(C=C3)N)CF

2.2 Other Identifiers

2.2.1 UNII

CO4U2C8ORZ

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 56287-74-2

2. Arofuto

3. 4(3h)-quinazolinone, 6-amino-2-(fluoromethyl)-3-(2-methylphenyl)-

4. Airomate

5. Hq-495

6. Co4u2c8orz

7. 6-amino-2-(fluoromethyl)-3-(o-tolyl)quinazolin-4(3h)-one

8. 6-amino-2-(fluoromethyl)-3-(2-methylphenyl)quinazolin-4-one

9. 6-amino-2-(fluoromethyl)-3-(2-methylphenyl)-4(3h)-quinazolinone

10. 6-amino-2-(fluoromethyl)-3-o-tolyl-4(3h)-quinazolinone

11. Afloqualon

12. 6-amino-2-(fluoromethyl)-3-(2-methylphenyl)-quinazolin-4-one

13. 6-amino-2-(fluoromethyl)-3-o-tolylquinazolin-4(3h)-one

14. Afloqualona

15. Afloqualonum

16. Afloqualone [inn:jan]

17. Afloqualonum [inn-latin]

18. Afloqualona [inn-spanish]

19. Unii-co4u2c8orz

20. Hq 495

21. Brn 0819769

22. Airomate (tn)

23. 6-amino-2-(fluoromethyl)-3-o-tolyl-4(3h)-chinazolinon

24. Afloqualone [mi]

25. 6-amino-2-(fluoromethyl)-3-(2-methylphenyl)quinazolin-4(3h)-one

26. Afloqualone [inn]

27. Afloqualone [jan]

28. 6-amino-3,4-dihydro-2-fluoromethyl-3-(2-methylphenyl)-4-chinazolinon

29. Dsstox_cid_2562

30. Afloqualone (jp17/inn)

31. Afloqualone [mart.]

32. Dsstox_rid_76631

33. Dsstox_gsid_22562

34. Afloqualone [who-dd]

35. Mls006010086

36. Schembl400184

37. Chembl2105918

38. Dtxsid5022562

39. Chebi:31177

40. 6-amino-2-(fluoromethyl)-3-(2-methylphenyl)-4-quinazolinone

41. Hms3885g19

42. Bcp13264

43. Hy-b1833

44. Tox21_112447

45. Mfcd00867693

46. S3663

47. Zinc13831145

48. Akos015842375

49. Ac-1608

50. Ccg-267278

51. Cs-5009

52. Ncgc00167443-02

53. As-11726

54. Smr004701231

55. Cas-56287-74-2

56. Ft-0653844

57. D01638

58. D95096

59. A830986

60. Q4689289

61. 2-fluoromethyl-3-(o-tolyl)-6-amino-4(3h)-quinazolinone

62. 6-azanyl-2-(fluoranylmethyl)-3-(2-methylphenyl)quinazolin-4-one

2.4 Create Date

2005-03-25

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₄FN₃O
Molecular Weight	283.30 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	283.11209024 g/mol
Monoisotopic Mass	283.11209024 g/mol
Topological Polar Surface Area	58.7 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	439
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

Muscle Relaxants, Central

A heterogeneous group of drugs used to produce muscle relaxation, excepting the neuromuscular blocking agents. They have their primary clinical and therapeutic uses in the treatment of muscle spasm and immobility associated with strains, sprains, and injuries of the back and, to a lesser degree, injuries to the neck. They have been used also for the treatment of a variety of clinical conditions that have in common only the presence of skeletal muscle hyperactivity, for example, the muscle spasms that can occur in MULTIPLE SCLEROSIS. (From Smith and Reynard, Textbook of Pharmacology, 1991, p358) (See all compounds classified as Muscle Relaxants, Central.)

Photosensitizing Agents

Drugs that are pharmacologically inactive but when exposed to ultraviolet radiation or sunlight are converted to their active metabolite to produce a beneficial reaction affecting the diseased tissue. These compounds can be administered topically or systemically and have been used therapeutically to treat psoriasis and various types of neoplasms. (See all compounds classified as Photosensitizing Agents.)

4.2 Metabolism/Metabolites

Afloqualone has known human metabolites that include Afloqualone N-glucuronide.

S73 | METXBIODB | Metabolite Reaction Database from BioTransformer | DOI:10.5281/zenodo.4056560

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