(2S)-N-{(1S)-2-AMINO-1-[4-(1,1-DIOXIDO-3-OXO-2,3-DIHYDROISOTHIAZOL-5-YL)BENZYL]-2-OXOETHYL}-2-{[(4-HYDROXYPHENYL)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 HWHNOQXTKUBQGE-ZEQRLZLVSA-N
Smiles NC(=O)[C@H](Cc1ccc(cc1)C2=CC(=O)NS2(=O)=O)NC(=O)[C@H](Cc3ccccc3)NC(=O)Cc4ccc(O)cc4
InChI
InChI=1S/C29H28N4O7S/c30-28(37)23(14-19-6-10-21(11-7-19)25-17-27(36)33-41(25,39)40)32-29(38)24(15-18-4-2-1-3-5-18)31-26(35)16-20-8-12-22(34)13-9-20/h1-13,17,23-24,34H,14-16H2,(H2,30,37)(H,31,35)(H,32,38)(H,33,36)/t23-,24-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H28N4O7S
Molecular Weight 576.62
AlogP 1.53
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 11.0
Polar Surface Area 193.14
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
- 790678.63 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 790678.63 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2297017
PubChem 58746703
SureChEMBL SCHEMBL5893012
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