Odanacatib
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Odanacatib
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CAS No:
603139-19-1
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Formula:
C25H27F4N3O3S
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Chemical Name:
Odanacatib
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Synonyms:
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)-;(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;Odanacatib;N1-[(1-Cyanocyclopropyl)-4-fluoro-N2-[(1S)-2,2,2-trifluoro-1-[4-methylsulfonyl]-1,1′-biphenyl-4-yl] ethyl]-L-leucinamide
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CAS No:
Description
Odanacatib (MK-0822) is a potent and selective inhibitor of cathepsin K, with an IC50 of 0.2 nM for human cathepsin K.
Odanacatib is an inhibiter of cathepsin K which was originally developed be Merck & Co as a new treatment for osteoporosis. The drug made it to phase III trials before abandoned due to increased stroke.|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.
Toxicity
Odanacatib was found to increase the risk of stroke. No further toxicological studies have been performed.
97.5% bound to plasma proteins.
Drug Information
Investigated for use/treatment in osteoporosis.|Treatment of osteoporosis
Increases bone mineral density and reduces risk of fractures in osteoporosis.
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.|16.9% excreted in urine. 74.5% excreted in feces.|100L|Total clearance of 0.8L/h.
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.
Apparent half life observed to be 87.3-94.7h.
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.
L-1037536
Computed Properties
Molecular Weight:525.6
XLogP3:4.1
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:9
Rotatable Bond Count:9
Exact Mass:525.17092555
Monoisotopic Mass:525.17092555
Topological Polar Surface Area:107
Heavy Atom Count:36
Complexity:934
Defined Atom Stereocenter Count:2
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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