(2S)-2-AMINO-N-{(1S)-2-AMINO-1-[4-(1,1-DIOXIDO-3-OXOISOTHIAZOLIDIN-5-YL)BENZYL]-2-OXOETHYL}-3-PHENYLPROPANAMIDE

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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 HVAGYPIRUYTKKS-UBFHEZILSA-N
Smiles N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccc(cc2)C3CC(=O)NS3(=O)=O)C(=O)N
InChI
InChI=1S/C21H24N4O5S/c22-16(10-13-4-2-1-3-5-13)21(28)24-17(20(23)27)11-14-6-8-15(9-7-14)18-12-19(26)25-31(18,29)30/h1-9,16-18H,10-12,22H2,(H2,23,27)(H,24,28)(H,25,26)/t16-,17-,18?/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H24N4O5S
Molecular Weight 444.5
AlogP 0.01
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 169.83
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 31.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- 100000000 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 100000000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2297014
PubChem 11669443
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