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Also known as: 1163-36-6, Clemizole hcl, Clemizole (hydrochloride), Clemizole hydrochloride [jan], Mls000120342, 85w6i13d8m

Molecular Formula

C₁₉H₂₁Cl₂N₃

Molecular Weight

362.3 g/mol

InChI Key

DNFMJYXRIMLMBZ-UHFFFAOYSA-N

FDA UNII

85W6I13D8M

Clemizole Hydrochloride is the hydrochloride salt form of clemizole, an orally bioavailable histamine H1 antagonist, with potential anti-tumor and anti-allergic activities. Upon oral administration, clemizole binds to and blocks the H1 receptor, thereby preventing the interaction between histamine and the H1 receptor and inhibiting H1-mediated signaling. This may inhibit or prevent the symptoms that are caused by histamine activity and rescues or prevents allergic reactions. Although the exact mechanism of action by which clemizole appears to exert its antineoplastic effect is yet to be elucidated, clemizole inhibits the proliferation of certain tumor cell types.

1 2D Structure

Clemizole hydrochloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;hydrochloride

2.1.2 InChI

InChI=1S/C19H20ClN3.ClH/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22;/h1-2,5-10H,3-4,11-14H2;1H

2.1.3 InChI Key

DNFMJYXRIMLMBZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CCN(C1)CC2=NC3=CC=CC=C3N2CC4=CC=C(C=C4)Cl.Cl

2.2 Other Identifiers

2.2.1 UNII

85W6I13D8M

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1163-36-6

2. Clemizole Hcl

3. Clemizole (hydrochloride)

4. Clemizole Hydrochloride [jan]

5. Mls000120342

6. 85w6i13d8m

7. 1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;hydrochloride

8. Nsc-759290

9. Allercur

10. Smr000058430

11. 1-(p-chlorobenzyl)-2-(1-pyrrolidinylmethyl)benzimidazole Hydrochloride

12. 1-[(4-chlorophenyl)methyl]-2-(1-pyrrolidinylmethyl)-1h-benzimidazole Hydrochloride

13. Dsstox_cid_25136

14. Dsstox_rid_80695

15. Dsstox_gsid_45136

16. Clemizole Hydrochloride (jan)

17. Reactrol

18. 1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;hydron;chloride

19. Allercure Hydrochloride

20. Sr-01000000057

21. Ncgc00015243-02

22. Cas-1163-36-6

23. Unii-85w6i13d8m

24. Clemizole.hcl

25. Al 20

26. Allercur (tn)

27. Reactrol (tn)

28. Prestwick_116

29. Einecs 214-605-4

30. P 48

31. Opera_id_1842

32. 1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole Hydrochloride

33. Mls000028396

34. Mls002222168

35. Schembl210095

36. Chembl1256817

37. Dtxsid9045136

38. Chebi:31409

39. Amy3317

40. Epx-100

41. Ex-a346

42. 1-(p-chlorobenzil)-2-pirrolidil-metil-benzimidazolo Cloridato

43. Al-20

44. Hms1568n15

45. Pharmakon1600-01505990

46. 1-p-chlorobenzyl-pyrrolidyl-methylene-benzimidazole Hydrochloride

47. Bcp11344

48. Clemizole Hydrochloride [mi]

49. Tox21_110108

50. Tox21_500284

51. 1-p-chlorobenzyl-2-(1-pyrrolidinyl)methylbenzimidazole Hydrochloride

52. 1-p-chlorobenzyl-2-(1-pyrrolidinylmethyl)benzimidazole Hydrochloride

53. Hy-30234a

54. Mfcd00051435

55. Nsc759290

56. 1-(p-chlorobenzil)-2-pirrolidil-metil-benzimidazolo Cloridato [italian]

57. 1-(p-chlorobenzyl)-2-(1-pyrrolidinylmethyl)-benzimidazolmonohydrochloride

58. Akos024370943

59. Tox21_110108_1

60. Ccg-213997

61. Clemizole Hydrochloride [mart.]

62. Cs-1489

63. Lp00284

64. Nsc 759290

65. Benzimidazole, 1-(p-chlorobenzyl)-2-(1-pyrrolidinylmethyl)-, Monohydrochloride

66. Clemizole Hydrochloride [who-dd]

67. Ncgc00015243-10

68. Ncgc00093738-01

69. Ncgc00093738-02

70. Ncgc00180972-01

71. Ncgc00260969-01

72. Ac-35229

73. As-74415

74. Clemizole Hydrochloride, >=98% (hplc)

75. Al 20; Al20; Al-20; Clemizole Hcl

76. C3468

77. Eu-0100284

78. Ft-0607159

79. C 5040

80. D01705

81. 163c366

82. A803600

83. Sr-01000000057-2

84. Sr-01000000057-8

85. Q27269676

86. Sr-01000000057-10

87. 1-(p-chlorobenzyl)-2-pyrrolidylmethylenebenzimidazole Hydrochloride

88. 1-(4-chlorobenzyl)-2-(pyrrolidin-1-ylmethyl)benzimidazole Hydrochloride

89. 1-(p-chlorobenzyl)-2-(1-pyrrolidinylmethyl)-benzimidazol Monohydrochloride

90. 1-(4-chlorobenzyl)-2-(pyrrolidin-1-ylmethyl)-1h-benzo[d]imidazole Hydrochloride

91. 1-[(4-chlorophenyl)methyl]-2-[(pyrrolidin-1-yl)methyl]-1h-1,3-benzodiazole Hydrochloride

92. 1h-benzimidazole, 1-[(4-chlorophenyl)methyl]-2-(1-pyrrolidinylmethyl)-, Hydrochloride (1:1)

2.4 Create Date

2005-12-09

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₂₁Cl₂N₃
Molecular Weight	362.3 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	361.1112531 g/mol
Monoisotopic Mass	361.1112531 g/mol
Topological Polar Surface Area	21.1 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	377
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	2