(2S)-N-{(1S)-2-AMINO-1-[4-(1,1-DIOXIDO-3-OXOISOTHIAZOLIDIN-5-YL)BENZYL]-2-OXOETHYL}-2-{[(4-METHOXYPHENYL)ACETYL]AMINO}-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 IOXLNLDZDBKHBN-NPGWBMRXSA-N
Smiles COc1ccc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc3ccc(cc3)C4CC(=O)NS4(=O)=O)C(=O)N)cc1
InChI
InChI=1S/C30H32N4O7S/c1-41-23-13-9-21(10-14-23)17-27(35)32-25(16-19-5-3-2-4-6-19)30(38)33-24(29(31)37)15-20-7-11-22(12-8-20)26-18-28(36)34-42(26,39)40/h2-14,24-26H,15-18H2,1H3,(H2,31,37)(H,32,35)(H,33,38)(H,34,36)/t24-,25-,26?/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H32N4O7S
Molecular Weight 592.66
AlogP 1.72
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 12.0
Polar Surface Area 182.14
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 42.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- 169824.37 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 169824.37 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2297009
PubChem 58746630
SureChEMBL SCHEMBL5893340
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