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Tirofiban Hydrochloride Monohydrate

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Synopsis

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Chemistry

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Also known as: Tirofiban hydrochloride monohydrate, 150915-40-5, Tirofiban hcl, Tirofiban hydrochloride hydrate, Aggrastat, Tirofiban (hydrochloride monohydrate)

Molecular Formula

C₂₂H₃₉ClN₂O₆S

Molecular Weight

495.1 g/mol

InChI Key

HWAAPJPFZPHHBC-FGJQBABTSA-N

FDA UNII

6H925F8O5J

Tyrosine analog and PLATELET GLYCOPROTEIN GPIIB-IIIA COMPLEX antagonist that inhibits PLATELET AGGREGATION and is used in the treatment of ACUTE CORONARY SYNDROME.

1 2D Structure

Tirofiban Hydrochloride Monohydrate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;hydrate;hydrochloride

2.1.2 InChI

InChI=1S/C22H36N2O5S.ClH.H2O/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18;;/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26);1H;1H2/t21-;;/m0../s1

2.1.3 InChI Key

HWAAPJPFZPHHBC-FGJQBABTSA-N

2.1.4 Canonical SMILES

CCCCS(=O)(=O)NC(CC1=CC=C(C=C1)OCCCCC2CCNCC2)C(=O)O.O.Cl

2.1.5 Isomeric SMILES

CCCCS(=O)(=O)N[C@@H](CC1=CC=C(C=C1)OCCCCC2CCNCC2)C(=O)O.O.Cl

2.2 Other Identifiers

2.2.1 UNII

6H925F8O5J

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Aggrastat

2. Agrastat

3. L 700,462

4. L 700462

5. L-700,462

6. L-700462

7. L700,462

8. Mk 383

9. Mk-383

10. N-(butylsulfonyl)-o-(4-(4-piperidyl)butyl)-l-tyrosine

11. Tirofiban

12. Tirofiban Hydrochloride Monohydrate

2.3.2 Depositor-Supplied Synonyms

1. Tirofiban Hydrochloride Monohydrate

2. 150915-40-5

3. Tirofiban Hcl

4. Tirofiban Hydrochloride Hydrate

5. Aggrastat

6. Tirofiban (hydrochloride Monohydrate)

7. Tirofiban Hcl Hydrate

8. Tirofiban Hcl Monohydrate

9. 142373-60-2

10. Tirofiban Hydrochloride [usan]

11. Mk-383 Hydrochloride

12. Chebi:9606

13. Mk 383

14. Mk-383

15. 6h925f8o5j

16. L-700,462

17. Ncgc00182085-01

18. L 700462

19. Tirofibanhydrochloridemonohydrate

20. Dsstox_cid_28561

21. Dsstox_rid_82833

22. N-(butylsulfonyl)-4-(4-(4-piperidyl)butoxy)-l-phenylalanine Monohydrochloride Monohydrate

23. Dsstox_gsid_48635

24. Tirofiban Hydrochloride (usan)

25. L-700462

26. L-tyrosine, N-(butylsulfonyl)-o-(4-(4-piperidinyl)butyl)-, Monohydrochloride, Monohydrate

27. N-(butylsulfonyl)-o-(4-piperidin-4-ylbutyl)-l-tyrosine Hydrochloride Monohydrate

28. (2s)-2-(butylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic Acid Hydrochloride Monohydrate

29. (s)-2-(butylsulfonamido)-3-(4-(4-(piperidin-4-yl)butoxy)phenyl)propanoic Acid Hydrochloride Hydrate

30. Cas-150915-40-5

31. Unii-6h925f8o5j

32. Aggrastat (tn)

33. 4-(4-pyridinyl)butanol Hydrochloride

34. Tirofiban, Hydrochloride

35. Schembl41325

36. Chembl3189072

37. Dtxsid5048635

38. Tirofibanhydrochloride Monohydrate

39. Act04424

40. Bcp06919

41. Tox21_112980

42. Mfcd07368623

43. S8594

44. Tox21_112980_1

45. Ccg-222411

46. Cs-0948

47. Tirofiban Hydrochloride [mart.]

48. Tirofiban Hydrochloride [vandf]

49. Ncgc00263584-01

50. (2s)-2-(butylsulfonylamino)-3-[4-[4-(4-piperidyl)butoxy]phenyl]propanoic Acid Hydrochloride Hydrate

51. As-11027

52. Bt164476

53. Hy-17369

54. Tirofiban Hydrochloride Monohydrate- Bio-x

55. Tirofiban Hydrochloride [orange Book]

56. D01029

57. Tirofiban Hydrochloride Monohydrate [mi]

58. 373t602

59. A908673

60. Q-101314

61. Tirofiban Hydrochloride Monohydrate [who-dd]

62. Tirofiban Hydrochloride Monohydrate, >=98% (hplc)

63. Q27108448

64. L-tyrosine, N-(butylsulfonyl)-o-(4-(4-piperidinyl)butyl)-, Hydrochloride, Hydrate (1:1:1)

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₃₉ClN₂O₆S
Molecular Weight	495.1 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	14
Exact Mass	494.2217358 g/mol
Monoisotopic Mass	494.2217358 g/mol
Topological Polar Surface Area	114 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	579
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

4 Drug and Medication Information

4.1 Drug Information

1 of 1
Drug Name	AGGRASTAT
Active Ingredient	TIROFIBAN HYDROCHLORIDE
Company	MEDICURE (Application Number: N020912. Patents: 5733919, 5965581, 5972967, 5978698, 6136794, 6770660); MEDICURE (Application Number: N020913. Patents: 5733919, 5965581, 5972967, 5978698, 6136794, 6770660)

5 Pharmacology and Biochemistry

5.1 MeSH Pharmacological Classification

Platelet Aggregation Inhibitors

Drugs or agents which antagonize or impair any mechanism leading to blood platelet aggregation, whether during the phases of activation and shape change or following the dense-granule release reaction and stimulation of the prostaglandin-thromboxane system. (See all compounds classified as Platelet Aggregation Inhibitors.)

Fibrinolytic Agents

Fibrinolysin or agents that convert plasminogen to FIBRINOLYSIN. (See all compounds classified as Fibrinolytic Agents.)

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