L873724   Click here for help

GtoPdb Ligand ID: 7860

Synonyms: L-873724
Compound class: Synthetic organic
Comment: This compound is a specific cathepsin K inhibitor [3] (compound 22 in the article), which is used as a functional probe in studying the effects of cathepsin K inhibition.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 11
Topological polar surface area 107.44
Molecular weight 481.16
XLogP 5.15
No. Lipinski's rules broken 1
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Canonical SMILES CC(CC(C(=O)NCC#N)NC(C(F)(F)F)c1ccc(cc1)c1ccc(cc1)S(=O)(=O)C)C
Isomeric SMILES CC(C[C@@H](C(=O)NCC#N)N[C@H](C(F)(F)F)c1ccc(cc1)c1ccc(cc1)S(=O)(=O)C)C
InChI InChI=1S/C23H26F3N3O3S/c1-15(2)14-20(22(30)28-13-12-27)29-21(23(24,25)26)18-6-4-16(5-7-18)17-8-10-19(11-9-17)33(3,31)32/h4-11,15,20-21,29H,13-14H2,1-3H3,(H,28,30)/t20-,21-/m0/s1
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Molecular structure representations generated using Open Babel