CAS No.603139-19-1,MK-0822 Suppliers

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Basic Information

Molecular Structure:
CAS No.:	603139-19-1
Name:	MK-0822

Formula:	C₂₅H₂₇F₄N₃O₃S
Molecular Weight:	525.564
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)-;
EINECS:	682-460-8
Density:	1.35 g/cm³
Melting Point:	223-224 °C
Boiling Point:	681.6±55.0 °C(Predicted)
PSA:	107.44000
LogP:	6.49188

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Specification

1. Introduction of Odanacatib
Odanacatib is one kind of white powder. Its IUPAC name is called (2S)-N-(1-Cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide. This chemical's classification code is Bone resorption inhibitor. Odanacatib can be used as investigational treatment for osteoporosis and bone metastasis, and it is an inhibitor of cathepsin K, an enzyme involved in bone resorption. What's more, Odanacatib can soluble in DMSO.

2. Properties of Odanacatib
Physical properties about Odanacatib are:
(1)XLogP3-AA: 4.1; (2)H-Bond Donor: 2; (3)H-Bond Acceptor: 9; (4)Rotatable Bond Count: 9; (5)Tautomer Count: 2; (6)Topological Polar Surface Area: 107; (7)Heavy Atom Count: 36; (8)Formal Charge: 0; (9)Complexity: 934; (10)Isotope Atom Count: 0; (11)Defined Atom StereoCenter Count: 2; (12)Undefined Atom StereoCenter Count: 0; (13)Defined Bond StereoCenter Count: 0; (14)Undefined Bond StereoCenter Count: 0; (15)Covalently-Bonded Unit Count: 1; (16)Density: 1.35 g/cm³.

3. Structure Descriptors of Odanacatib
You can still convert the following datas into molecular structure:
(1)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)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
(3)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
(4)Smiles: C1C(C1)(NC(=O)[C@@H](N[C@@H](c1ccc(cc1)c1ccc(cc1)S(=O)(=O)C)[C@](F)(F)F)CC(C)(F)C)C#N

4. Uses of Odanacatib
Odanacatib can be used as investigational treatment for osteoporosis and bone metastasis, and it is an inhibitor of cathepsin K, an enzyme involved in bone resorption. Odanacatib (MK 0822) is a potent, selective, and neutral inhibitor of human and rabbit cathepsin K with IC50 of 0.2 nM and 1 nM , respectively. In other words, Odanacatib (MK 0822) is a potent, selective, and neutral cathepsin K inhibitor.