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Relacatib

CAT: 1410-M14243-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:1410-M14243-02Size:5 mg
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Description
Relacatib (SB-462795, GSK-462795) is a potent and orally bioavailable small molecule cathepsin inhibitor with Ki of 41, 68 and 53 pM for cathepsin K, L and V, respectively.
CAS Number
362505-84-8
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
540.635
Molecular Formula
C27H32N4O6S
Notes
Research use only, not for human use.
Receptor
Cathepsin

Chemical Information

Relacatib

a cathepsin K inhibitor; structure in first source

CAS Number362505-84-8
PubChem CID6918602
IUPAC NameN-[(2S)-4-methyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
Molecular FormulaC27H32N4O6S
Molecular Weight540.6
XLogP3.9
Topological Polar Surface Area147
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count38
Formal Charge0
Complexity967
SMILES
C[C@@H]1CC[C@@H](C(=O)CN1S(=O)(=O)C2=CC=CC=N2)NC(=O)[C@H](CC(C)C)NC(=O)C3=CC4=CC=CC=C4O3
InChI
InChI=1S/C27H32N4O6S/c1-17(2)14-21(30-27(34)24-15-19-8-4-5-9-23(19)37-24)26(33)29-20-12-11-18(3)31(16-22(20)32)38(35,36)25-10-6-7-13-28-25/h4-10,13,15,17-18,20-21H,11-12,14,16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20+,21+/m1/s1
InChIKey
BWYBBMQLUKXECQ-GIVPXCGWSA-N
Chemical Structure
2D Structure
2D structure of Relacatib
CAS: 362505-84-8
CID: 6918602
Formula: C27H32N4O6S
MW: 540.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight540.6
XLogP33.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass540.20425593
Monoisotopic Mass540.20425593
Topological Polar Surface Area147 Ų
Heavy Atom Count38
Formal Charge0
Complexity967
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5800705Relacatib

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