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

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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 LRFUMGOOKFRDKB-NPGWBMRXSA-N
Smiles NC(=O)[C@H](Cc1ccc(cc1)C2CC(=O)NS2(=O)=O)NC(=O)[C@H](Cc3ccccc3)NC(=O)CCc4ccccc4
InChI
InChI=1S/C30H32N4O6S/c31-29(37)24(17-22-11-14-23(15-12-22)26-19-28(36)34-41(26,39)40)33-30(38)25(18-21-9-5-2-6-10-21)32-27(35)16-13-20-7-3-1-4-8-20/h1-12,14-15,24-26H,13,16-19H2,(H2,31,37)(H,32,35)(H,33,38)(H,34,36)/t24-,25-,26?/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H32N4O6S
Molecular Weight 576.66
AlogP 2.19
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 12.0
Polar Surface Area 172.91
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 41.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- 339625.27 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 339625.27 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2297007
PubChem 58746466
SureChEMBL SCHEMBL5893288
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