compound (R)-26 [PMID: 22686657]   Click here for help

GtoPdb Ligand ID: 6535

Compound class: Synthetic organic
Comment: Potent selctive inhibitor of cathepsin S
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 118.96
Molecular weight 380.15
XLogP 1
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#CN(N(C(=O)C(CS(=O)(=O)CC(C)C)NC(=O)c1ccccc1)C)C
Isomeric SMILES N#CN(N(C(=O)[C@H](CS(=O)(=O)CC(C)C)NC(=O)c1ccccc1)C)C
InChI InChI=1S/C17H24N4O4S/c1-13(2)10-26(24,25)11-15(17(23)21(4)20(3)12-18)19-16(22)14-8-6-5-7-9-14/h5-9,13,15H,10-11H2,1-4H3,(H,19,22)/t15-/m0/s1
InChI Key UGAZRSHSXNNYTK-HNNXBMFYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[(1R)-1-(N'-cyano-N,N'-dimethylhydrazinecarbonyl)-2-(2-methylpropanesulfonyl)ethyl]benzamide
Database Links Click here for help
ChEMBL Ligand CHEMBL2153161
GtoPdb PubChem SID 178103149
PubChem CID 60148519
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