(2S)-2-AMINO-3-[4-(1,1-DIOXIDO-3-OXOISOTHIAZOLIDIN-5-YL)PHENYL]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 SQNHIODFWCHGKP-RGURZIINSA-N
Smiles N[C@@H](Cc1ccc(cc1)C2CC(=O)NS2(=O)=O)C(=O)N
InChI
InChI=1S/C12H15N3O4S/c13-9(12(14)17)5-7-1-3-8(4-2-7)10-6-11(16)15-20(10,18)19/h1-4,9-10H,5-6,13H2,(H2,14,17)(H,15,16)/t9-,10?/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H15N3O4S
Molecular Weight 297.33
AlogP -1.09
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 140.72
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 20.0

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 CHEMBL2297006
PubChem 76320443
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