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Tox21_202352

Tox21_202352

Synopsis, Chemistry

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Also known as: 27470-51-5, Calibene, Suxibuzona, Suxibuzonum, Solurol, Flogos

Molecular Formula

C₂₄H₂₆N₂O₆

Molecular Weight

438.5 g/mol

InChI Key

ONWXNHPOAGOMTG-UHFFFAOYSA-N

FDA UNII

86TDZ5WP2B

1 2D Structure

Tox21_202352

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methoxy]-4-oxobutanoic acid

2.1.2 InChI

InChI=1S/C24H26N2O6/c1-2-3-16-24(17-32-21(29)15-14-20(27)28)22(30)25(18-10-6-4-7-11-18)26(23(24)31)19-12-8-5-9-13-19/h4-13H,2-3,14-17H2,1H3,(H,27,28)

2.1.3 InChI Key

ONWXNHPOAGOMTG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCC1(C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)COC(=O)CCC(=O)O

2.2 Other Identifiers

2.2.1 UNII

86TDZ5WP2B

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1,2-diphenyl-4-n-butyl-4-hydroxymethyl-3,5-dioxopyrazolidine Hemisuccinate

2. 4-butyl-4-(beta-carboxypropionyloxymethyl)-1,2-diphenyl-3,5-pyrazolidinedione

2.3.2 Depositor-Supplied Synonyms

1. 27470-51-5

2. Calibene

3. Suxibuzona

4. Suxibuzonum

5. Solurol

6. Flogos

7. 4-hydroxymethylbutazolidine Hemisuccinate

8. 4-((4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methoxy)-4-oxobutanoic Acid

9. Ae-17

10. 4-butyl-4-hydroxymethyl-1,2-diphenyl-3,5-pyrazolidinedione Hydrogen Succinate

11. 4-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methoxy]-4-oxobutanoic Acid

12. Chebi:32173

13. Nsc-757866

14. 86tdz5wp2b

15. 4-butyl-4-(hydroxymethyl)-1,2-diphenyl-3,5-pyrazolidinedione Hydrogen Succinate (ester)

16. Succinic Acid, Monoester With 4-butyl-4-(hydroxymethyl)-1,2-diphenyl-3,5-pyrazolidinedione

17. Ncgc00016799-01

18. Aflogan

19. Flamilon

20. Alfide

21. Cas-27470-51-5

22. Dsstox_cid_1296

23. 3,5-pyrazolidinedione, 4-butyl-4-(hydroxymethyl)-1,2-diphenyl-, Hydrogen Succinate (ester)

24. Dsstox_rid_76066

25. Dsstox_gsid_21296

26. Suxibuzonum [inn-latin]

27. Suxibuzona [inn-spanish]

28. Butanedioic Acid, Mono((4-butyl-3,5-dioxo-1,2-diphenyl-4-pyrazolidinyl)methyl) Ester

29. Butanedioic Acid, Mono[(4-butyl-3,5-dioxo-1,2-diphenyl-4-pyrazolidinyl)methyl] Ester

30. 4-butyl-4-[hydroxymethyl]-1,2-diphenyl-3,5-pyrazolidinedione Hydrogen Succinate [ester]

31. Ae 17

32. Sr-01000841241

33. Einecs 248-477-6

34. Unii-86tdz5wp2b

35. Brn 0904563

36. Suxibuzon

37. Suxibuzone [inn:ban:jan]

38. Prestwick_113

39. Spectrum_000321

40. Suxibuzone (jan/inn)

41. Suxibuzone [inn]

42. Suxibuzone [jan]

43. Prestwick0_000658

44. Prestwick1_000658

45. Prestwick2_000658

46. Prestwick3_000658

47. Spectrum2_000966

48. Spectrum3_000664

49. Spectrum4_000433

50. Spectrum5_001113

51. Epitope Id:124941

52. 4-butyl-4-(beta-carboxypropionyl-oxymethyl)-1,2-diphenyl-3,5-pyrazolidinedione

53. Suxibuzone [mart.]

54. 3-((4-butyl-3,5-dioxo-1,2-diphenyl-4-pyrazolidinyl)methoxycarbonyl)propionsaeure

55. Suxibuzone [who-dd]

56. Schembl25810

57. Bspbio_000695

58. Bspbio_002327

59. Kbiogr_000786

60. Kbioss_000801

61. Mls002153938

62. Divk1c_000171

63. Spectrum1501157

64. Spbio_000971

65. Spbio_002616

66. Bpbio1_000765

67. Chembl1414320

68. Dtxsid6021296

69. Suxibuzone [ep Impurity]

70. Hms500i13

71. Kbio1_000171

72. Kbio2_000801

73. Kbio2_003369

74. Kbio2_005937

75. Kbio3_001547

76. Brd5826

77. Suxibuzone [ep Monograph]

78. Ninds_000171

79. Hms1570c17

80. Hms1923i17

81. Hms2097c17

82. Hms2232e17

83. Hms3371a12

84. Hms3714c17

85. Pharmakon1600-01501157

86. Brd-5826

87. Hy-b1079

88. Zinc3875039

89. Tox21_110615

90. Tox21_202352

91. Tox21_302778

92. Ccg-40180

93. Nsc757866

94. Akos024374988

95. Tox21_110615_1

96. Cs-4635

97. Db13232

98. Nsc 757866

99. 4-[(4-butyl-3,5-dioxo-1,2-diphenyl-4-pyrazolidinyl)methoxy]-4-oxobutanoic Acid

100. 4-{[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl]oxy}-4-oxobutanoic Acid

101. 4-butyl-4-[hydroxymethyl]-1,2-diphenyl-3,5-pyrazolidinedionehydrogensuccinate[ester]

102. Idi1_000171

103. Ncgc00016799-02

104. Ncgc00016799-03

105. Ncgc00016799-04

106. Ncgc00016799-05

107. Ncgc00016799-06

108. Ncgc00016799-08

109. Ncgc00095261-01

110. Ncgc00095261-02

111. Ncgc00095261-03

112. Ncgc00095261-04

113. Ncgc00256470-01

114. Ncgc00259901-01

115. Smr001233279

116. Sbi-0051667.p002

117. Db-047228

118. Ab00052229

119. Ft-0630533

120. D01289

121. Ab00052229_08

122. Ab00052229_09

123. 470s515

124. A936730

125. J-016775

126. Q7650623

127. Sr-01000841241-2

128. Sr-01000841241-3

129. Brd-k78815826-001-05-4

130. Brd-k78815826-001-08-8

131. Suxibuzone, European Pharmacopoeia (ep) Reference Standard

132. 4-butyl-4-(.beta.-carboxypropionyl-oxymethyl)-1,2-diphenyl-3,5-pyrazolidinedione

2.4 Create Date

2005-03-25

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₂₆N₂O₆
Molecular Weight	438.5 g/mol
XLogP3	3.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	11
Exact Mass	438.17908655 g/mol
Monoisotopic Mass	438.17908655 g/mol
Topological Polar Surface Area	104 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	661
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, 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

M - Musculo-skeletal system

M02 - Topical products for joint and muscular pain

M02A - Topical products for joint and muscular pain

M02AA - Antiinflammatory preparations, non-steroids for topical use

M02AA22 - Suxibuzone