example 166 [WO2014154727]   Click here for help

GtoPdb Ligand ID: 7892

Compound class: Synthetic organic
Comment: Sanofi cathepsin A inhibitor.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 121.52
Molecular weight 414.08
XLogP 2.42
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)CC(c1ncc(s1)C)c1cc(Cl)cc(c1)c1cccc(c1)CC(=O)N
Isomeric SMILES OC(=O)CC(c1ncc(s1)C)c1cc(Cl)cc(c1)c1cccc(c1)CC(=O)N
InChI InChI=1S/C21H19ClN2O3S/c1-12-11-24-21(28-12)18(10-20(26)27)16-7-15(8-17(22)9-16)14-4-2-3-13(5-14)6-19(23)25/h2-5,7-9,11,18H,6,10H2,1H3,(H2,23,25)(H,26,27)
InChI Key SRVXSISGYBMIHR-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[3-[3-(2-amino-2-oxoethyl)phenyl]-5-chlorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
Database Links Click here for help
GtoPdb PubChem SID 223366215
PubChem CID 78426198
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