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170098-38-1

Synopsis, Chemistry

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Also known as: Alvimopan dihydrate, 170098-38-1, Alvimopan hydrate, Alvimopan (dihydrate), Ly 246736 dihydrate, Alvimopan [usan]

Molecular Formula

C₂₅H₃₆N₂O₆

Molecular Weight

460.6 g/mol

InChI Key

USPVLEIQIUNQGE-DBFLIVQGSA-N

FDA UNII

677C126AET

Alvimopan is a synthetic trans-3,4-dimethyl-4-(3-hydroxyphenyl) piperidine with peripherally selective opioid mu receptor antagonist activity. Alvimopan is a selective and competitive antagonist at mu-opioid receptors, found in myenteric and submucosal neurons and the immune cells of the lamina propria in the human gut. Upon administration, this agent binds to mu-opioid receptors in the gut, thereby reversing opioid-related disturbances in gut motility. Alvimopan is approximately three to nine times more potent than naloxone.

1 2D Structure

170098-38-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]acetic acid;dihydrate

2.1.2 InChI

InChI=1S/C25H32N2O4.2H2O/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19;;/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30);2*1H2/t18-,20-,25+;;/m0../s1

2.1.3 InChI Key

USPVLEIQIUNQGE-DBFLIVQGSA-N

2.1.4 Canonical SMILES

CC1CN(CCC1(C)C2=CC(=CC=C2)O)CC(CC3=CC=CC=C3)C(=O)NCC(=O)O.O.O

2.1.5 Isomeric SMILES

C[C@H]1CN(CC[C@@]1(C)C2=CC(=CC=C2)O)C[C@H](CC3=CC=CC=C3)C(=O)NCC(=O)O.O.O

2.2 Other Identifiers

2.2.1 UNII

677C126AET

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Adl 8-2698

2. Adl8-2698

3. Alvimopan

4. Alvimopan Anhydrous

5. Anhydrous Alvimopan

6. Ly 246736

7. Ly-246736

8. Ly246736

9. Trans-3,4-dimethyl-4-(3-hydroxyphenyl) Piperidine

2.3.2 Depositor-Supplied Synonyms

1. Alvimopan Dihydrate

2. 170098-38-1

3. Alvimopan Hydrate

4. Alvimopan (dihydrate)

5. Ly 246736 Dihydrate

6. Alvimopan [usan]

7. Ly-246736 Dihydrate

8. 677c126aet

9. Alvimopan (usan)

10. Adl-8-2698

11. 2-[[(2s)-2-benzyl-3-[(3r,4r)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperi Dyl]propanoyl]amino]acetic Acid Dihydrate

12. 2-[[(2s)-2-benzyl-3-[(3r,4r)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]acetic Acid;dihydrate

13. (((2s)-2-(((3r,4r)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl)methyl)-3-phenylpropanoyl)amino)acetic Acid Dihydrate

14. 2-[[(2s)-2-benzyl-3-[(3r,4r)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]acetic Acid,dihydrate

15. Ly246736

16. Ly-246736

17. Entrareg

18. Alvimopan [usan:inn:ban]

19. Unii-677c126aet

20. Alvimopandihydrate

21. 156053-89-3 (anhydrous)

22. Entereg (tn)

23. Alvimopan [hsdb]

24. Alvimopan [vandf]

25. Alvimopan 2-hydrate

26. Schembl1477341

27. Alvimopan [orange Book]

28. Alvimopan Dihydrate [mi]

29. Dtxsid40168794

30. Hms3886i18

31. Alvimopan Dihydrate [mart.]

32. Bcp10120

33. Sb-767905

34. Hy-76657a

35. S5701

36. Akos015899533

37. Ac-8813

38. Am84590

39. Ccg-269339

40. Cs-1540

41. As-75035

42. Ba164152

43. Glycine, N-((2s)-2-(((3r,4r)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl)methyl)-1-oxo-3-phenylpropyl)-, Dihydrate

44. Glycine, N-(2-((4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl)methyl)-1-oxo-3-phenylpropyl)-, Dihydrate, (3r-(1(s*),3alpha,4alpha))-

45. Glycine, N-(2-((4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl)methyl)-1-oxo-3-phenylpropyl)-,dihydrate, (3r-(1(s*),3-alpha,4-alpha))-

46. D02878

47. D70720

48. 098a381

49. A882054

50. (2s, 3r, 4r)[[2-[[4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl ]methyl]-1-oxo-3-phenylpropyl]-amino]acetic Acid Dihydrate

51. 2-((s)-2-benzyl-3-((3r,4r)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl)propanamido)acetic Acid Dihydrate

52. 2-[(2s)-2-{[(3r,4r)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl}-3-phenylpropanamido]acetic Acid Dihydrate

53. 2-[(2s)-2-benzyl-3-[(3r,4r)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanamido]acetic Acid Dihydrate

54. Glycine, N-(2-((4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl)methyl)-1-oxo-3-phenylpropyl)-, Dihydrate, (3r-(1(s*),3.alpha.,4.alpha.))-

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₃₆N₂O₆
Molecular Weight	460.6 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	8
Exact Mass	460.25733687 g/mol
Monoisotopic Mass	460.25733687 g/mol
Topological Polar Surface Area	91.9 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	606
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Gastrointestinal Agents

Drugs used for their effects on the gastrointestinal system, as to control gastric acidity, regulate gastrointestinal motility and water flow, and improve digestion. (See all compounds classified as Gastrointestinal Agents.)