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MolPort-001-738-686

MolPort-001-738-686

Synopsis, Chemistry

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Also known as: 123447-62-1, Pruvel, Nm441, Quisnon, Nm-441, Prulifloxacin [inn]

Molecular Formula

C₂₁H₂₀FN₃O₆S

Molecular Weight

461.5 g/mol

InChI Key

PWNMXPDKBYZCOO-UHFFFAOYSA-N

FDA UNII

J42298IESW

Prulifloxacin has been investigated for the treatment of Urinary Tract Infection.

1 2D Structure

MolPort-001-738-686

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid

2.1.2 InChI

InChI=1S/C21H20FN3O6S/c1-10-16(31-21(29)30-10)9-23-3-5-24(6-4-23)15-8-14-12(7-13(15)22)18(26)17(20(27)28)19-25(14)11(2)32-19/h7-8,11H,3-6,9H2,1-2H3,(H,27,28)

2.1.3 InChI Key

PWNMXPDKBYZCOO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1N2C3=CC(=C(C=C3C(=O)C(=C2S1)C(=O)O)F)N4CCN(CC4)CC5=C(OC(=O)O5)C

2.2 Other Identifiers

2.2.1 UNII

J42298IESW

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 6-fluoro-1-methyl-7-(4-(5-methyl-2-oxo-1,3-dioxelen-4-yl)methyl-1-piperazinyl)-4-oxo-4h-(1,3)thiazeto(3,2-a)quinoline-3-carboxylic Acid

2. Nm 441

3. Nm-441

4. Nm441

2.3.2 Depositor-Supplied Synonyms

1. 123447-62-1

2. Pruvel

3. Nm441

4. Quisnon

5. Nm-441

6. Prulifloxacin [inn]

7. Sword

8. Nm 441

9. Prulifloxacin (hydrochloride)

10. 6-fluoro-1-methyl-7-(4-((5-methyl-2-oxo-1,3-dioxol-4-yl)methyl)piperazin-1-yl)-4-oxo-1,4-dihydro-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic Acid

11. J42298iesw

12. Nsc-759833

13. 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1h-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic Acid

14. Ncgc00164615-01

15. Prulifloxacin 100 Microg/ml In Acetonitrile

16. Dsstox_cid_26480

17. Dsstox_rid_81651

18. Dsstox_gsid_46480

19. 1h,4h-(1,3)thiazeto(3,2-a)quinoline-3-carboxylic Acid, 6-fluoro-1-methyl-7-(4-((5-methyl-2-oxo-1,3-dioxol-4-yl)methyl)-1-piperazinyl)-4-oxo-

20. 1h,4h-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic Acid, 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-1-piperazinyl]-4-oxo-

21. 6-fluoro-1-methyl-7-(4-((5-methyl-2-oxo-1,3-dioxol-4-yl)methyl)piperazin-1-yl)-4-oxo-1h,4h-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic Acid

22. Ccris 7686

23. Cas-123447-62-1

24. Unii-j42298iesw

25. Pufloxacin Dioxolil

26. 6-fluoro-1-methyl-7-{4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl}-4-oxo-4h-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic Acid

27. Prulifloxacin [mi]

28. Prulifloxacin [jan]

29. Mls006011767

30. Prulifloxacin [mart.]

31. Prulifloxacin [who-dd]

32. Chembl422648

33. Nad-441a

34. Opt-99

35. Schembl1650794

36. Dtxsid0046480

37. Chebi:32071

38. Bcp12727

39. Hy-b0024

40. Tox21_112235

41. Bbl034010

42. Mfcd00864847

43. S2071

44. Stk626148

45. Akos005559236

46. Nm441;af 3013

47. Prulifloxacin (nm441, Af 3013)

48. Tox21_112235_1

49. Ac-2012

50. Af 3012

51. Db11892

52. Nsc 759833

53. Sb18983

54. Ncgc00164615-02

55. Ncgc00164615-03

56. (+-)-7-(4-((z)-2,3-dihydroxy-2-butenyl)-1-piperazinyl)-6-fluoro-1-methyl-4-oxo-1h,4h-(1,3)thiazeto(3,2-a)quinoline-3-carboxylic Acid, Cyclic Carbonate

57. As-13607

58. Smr000046722

59. Ft-0651733

60. P2058

61. F20576

62. 447p621

63. Prulifloxacin, >=98% (perchloric Acid Titration)

64. Sr-01000872596

65. Prulifloxacin, Antibiotic For Culture Media Use Only

66. Q-101929

67. Q3924793

68. Sr-01000872596-1

69. Brd-a92341659-001-01-6

70. 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-4-ium-1-yl]-4-oxo-1h-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₀FN₃O₆S
Molecular Weight	461.5 g/mol
XLogP3	1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	4
Exact Mass	461.10568470 g/mol
Monoisotopic Mass	461.10568470 g/mol
Topological Polar Surface Area	125 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	931
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-Bacterial Agents

Substances that inhibit the growth or reproduction of BACTERIA. (See all compounds classified as Anti-Bacterial Agents.)

Topoisomerase II Inhibitors

Compounds that inhibit the activity of DNA TOPOISOMERASE II. Included in this category are a variety of ANTINEOPLASTIC AGENTS which target the eukaryotic form of topoisomerase II and ANTIBACTERIAL AGENTS which target the prokaryotic form of topoisomerase II. (See all compounds classified as Topoisomerase II Inhibitors.)

4.2 ATC Code

J - Antiinfectives for systemic use

J01 - Antibacterials for systemic use

J01M - Quinolone antibacterials

J01MA - Fluoroquinolones

J01MA17 - Prulifloxacin