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Odanacatib

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Chemistry

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Also known as: 603139-19-1, Mk-0822, Odanacatib (mk-0822), Mk0822, Mk 0822, Odanacatib (mk0822)

Molecular Formula

C₂₅H₂₇F₄N₃O₃S

Molecular Weight

525.6 g/mol

InChI Key

FWIVDMJALNEADT-SFTDATJTSA-N

FDA UNII

N673F6W2VH

Odanacatib is an inhibitor of cathepsin K with potential anti-osteoporotic activity. Odanacatib selectively binds to and inhibits the activity of cathepsin K, which may result in a reduction in bone resorption, improvement of bone mineral density, and a reversal in osteoporotic changes. Cathepsin K, a tissue-specific cysteine protease that catalyzes degradation of bone matrix proteins such as collagen I/II, elastin, and osteonectin plays an important role in osteoclast function and bone resorption.

1 2D Structure

Odanacatib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide

2.1.2 InChI

InChI=1S/C25H27F4N3O3S/c1-23(2,26)14-20(22(33)32-24(15-30)12-13-24)31-21(25(27,28)29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,20-21,31H,12-14H2,1-3H3,(H,32,33)/t20-,21-/m0/s1

2.1.3 InChI Key

FWIVDMJALNEADT-SFTDATJTSA-N

2.1.4 Canonical SMILES

CC(C)(CC(C(=O)NC1(CC1)C#N)NC(C2=CC=C(C=C2)C3=CC=C(C=C3)S(=O)(=O)C)C(F)(F)F)F

2.1.5 Isomeric SMILES

CC(C)(C[C@@H](C(=O)NC1(CC1)C#N)N[C@@H](C2=CC=C(C=C2)C3=CC=C(C=C3)S(=O)(=O)C)C(F)(F)F)F

2.2 Other Identifiers

2.2.1 UNII

N673F6W2VH

2.3 Synonyms

2.3.1 MeSH Synonyms

1. L-1037536

2. Mk-0822

2.3.2 Depositor-Supplied Synonyms

1. 603139-19-1

2. Mk-0822

3. Odanacatib (mk-0822)

4. Mk0822

5. Mk 0822

6. Odanacatib (mk0822)

7. Odanacatib (mk 0822)

8. Chembl481611

9. N673f6w2vh

10. (s)-n-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-(((s)-2,2,2-trifluoro-1-(4'-(methylsulfonyl)-[1,1'-biphenyl]-4-yl)ethyl)amino)pentanamide

11. (2s)-n-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1s)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide

12. (2s)-n-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1s)-2,2,2-trifluoro-1-[4'-(methylsulfonyl)[1,1'-biphenyl]-4-yl]ethyl]amino]pentanamide

13. (s)-n-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-((s)-2,2,2-trifluoro-1-(4'-(methylsulfonyl)biphenyl-4-yl)ethylamino)pentanamide

14. Odanacatib [usan]

15. Odanacatib [usan:inn]

16. Unii-n673f6w2vh

17. (2s)-n-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-(((1s)-2,2,2-trifluoro-1-(4'-(methylsulfonyl)(1,1'-biphenyl)-4-yl)ethyl)amino)pentanamide

18. Mk-0822a

19. Odanacatib [mi]

20. Odanacatib [inn]

21. Odanacatib [jan]

22. Odanacatib (jan/usan)

23. Odanacatib [mart.]

24. Odanacatib [who-dd]

25. Mls006010197

26. Gtpl6478

27. L-1037536

28. Schembl1496266

29. Dtxsid40209075

30. Ex-a552

31. Bcpp000141

32. Cas:603139-19-1;odanacatib

33. Bdbm50255753

34. Mfcd11042419

35. Nsc766811

36. S1115

37. Zinc42893657

38. Akos015900719

39. Bcp9001020

40. Ccg-269888

41. Cs-0277

42. Db06670

43. Nsc-766811

44. Ncgc00346637-01

45. Ac-27468

46. As-19562

47. Hy-10042

48. Smr004676504

49. Sw219669-1

50. D08955

51. Mk-0822;mk 0822;mk0822

52. 139m191

53. J-690332

54. Q2014070

55. N-(1-cyanocyclopropyl)-4-fluoro-n2-{(1s)-2,2,2-trifluoro-1-[4'-(methylsulfonyl)biphenyl-4-yl]ethyl}-l-leucinamide

56. N1-(1-cyanocyclopropyl)-4-fluoro-n2-{(1s)-2,2,2-trifluoro-1-[4'-(methyl Sulfonyl)-1,1'-biphenyl-4-yl]ethyl}-l-leucinamide

57. N1-(1-cyanocyclopropyl)-4-fluoro-n2-{(1s)-2,2,2-trifluoro-1-[4'-(methylsulfonyl)-1,1'-biphenyl-4-yl]ethyl}-l-leucinamide

58. Pentanamide, N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-(((1s)-2,2,2-trifluoro-1-(4'-(methylsulfonyl)(1,1'-biphenyl)-4-yl)ethyl)amino)-, (2s)-

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₂₇F₄N₃O₃S
Molecular Weight	525.6 g/mol
XLogP3	4.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	9
Exact Mass	525.17092555 g/mol
Monoisotopic Mass	525.17092555 g/mol
Topological Polar Surface Area	107 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	934
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Drug and Medication Information

4.1 Drug Indication

Investigated for use/treatment in osteoporosis.

Treatment of osteoporosis

5 Pharmacology and Biochemistry

5.1 Pharmacology

Increases bone mineral density and reduces risk of fractures in osteoporosis.

5.2 Absorption, Distribution and Excretion

Absorption

Tmax of 2-6h. The absolute bioavailabilities observed with 30mg and 50 mg doses are 70% and 30% respectively. When taken with high fat meals the 50mg dose's bioavailability increases to 49% and tmax increases to 10.5h.

Route of Elimination

16.9% excreted in urine. 74.5% excreted in feces.

Volume of Distribution

100L

Clearance

Total clearance of 0.8L/h.

5.3 Metabolism/Metabolites

The major metabolite is the product of hydroxylation by CYP3A4 and CYP2C8. This metabolite is active but is 25 times less effective at inhibiting cathepsin K than odanacatib. The other metabolites are produced through glutathione conjugation, hydrolysis, dealkylation, glucuronidation, oxidation, and cyclization.

5.4 Biological Half-Life

Apparent half life observed to be 87.3-94.7h.

5.5 Mechanism of Action

Odanacatib inhibits cathepsin K, likely by binding to its active site. Cathepsin K is a cysteine protease enzyme which is secreted by osteoclasts. Cathepsin K is responsible for the breakdown of collagen in the bone matrix as part of bone resorption. The inhibition of this enzyme results in decreased bone resorption without affecting bone deposition resulting in increased bone mineral density. This increased bone mineral density strengthens the bone which leads to fewer fractures in osteoporosis.

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