(S)-2-((S)-2-ACETYLAMINO-3-PHENYL-PROPIONYLAMINO)-3-[4-((S)-1,1,3-TRIOXO-1LAMBDA*6*-ISOTHIAZOLIDIN-5-YL)-PHENYL]-PROPIONAMIDE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key UILYPHAKDBTKQV-UFYCRDLUSA-N
Smiles CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccc(cc2)[C@@H]3CC(=O)NS3(=O)=O)C(=O)N
InChI
InChI=1S/C23H26N4O6S/c1-14(28)25-19(12-15-5-3-2-4-6-15)23(31)26-18(22(24)30)11-16-7-9-17(10-8-16)20-13-21(29)27-34(20,32)33/h2-10,18-20H,11-13H2,1H3,(H2,24,30)(H,25,28)(H,26,31)(H,27,29)/t18-,19-,20-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H26N4O6S
Molecular Weight 486.54
AlogP 0.03
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 172.91
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 34.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- 179887.09 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 179887.09 - - -

Cross References

Resources Reference
ChEMBL CHEMBL382311
PDB IZD
PubChem 9547915
CONTENTS