(2S)-2-(ACETYLAMINO)-3-[4-(1,1-DIOXIDO-3-OXOISOTHIAZOLIDIN-5-YL)PHENYL]PROPANAMIDE

/static/temp/default.svg Search structure
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 MYVJTIKATHQBIL-PXYINDEMSA-N
Smiles CC(=O)N[C@@H](Cc1ccc(cc1)C2CC(=O)NS2(=O)=O)C(=O)N
InChI
InChI=1S/C14H17N3O5S/c1-8(18)16-11(14(15)20)6-9-2-4-10(5-3-9)12-7-13(19)17-23(12,21)22/h2-5,11-12H,6-7H2,1H3,(H2,15,20)(H,16,18)(H,17,19)/t11-,12?/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H17N3O5S
Molecular Weight 339.37
AlogP -1.07
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 143.81
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 23.0

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 CHEMBL2297005
PubChem 76313171
CONTENTS