(2S)-N-{(1S)-2-AMINO-1-[4-(1,1-DIOXIDO-3-OXO-2,3-DIHYDROISOTHIAZOL-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 ANBPEVVSPVUASS-DQEYMECFSA-N
Smiles COc1ccc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc3ccc(cc3)C4=CC(=O)NS4(=O)=O)C(=O)N)cc1
InChI
InChI=1S/C30H30N4O7S/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/h2-14,18,24-25H,15-17H2,1H3,(H2,31,37)(H,32,35)(H,33,38)(H,34,36)/t24-,25-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H30N4O7S
Molecular Weight 590.65
AlogP 1.75
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
- 1599558.03 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1599558.03 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2297016
PubChem 58746458
SureChEMBL SCHEMBL5892987
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