TERT-BUTYL{(1S)-2-AMINO-1-[4-(1,1-DIOXIDO-3-OXOISOTHIAZOLIDIN-5-YL)BENZYL]-2-OXOETHYL}CARBAMATE

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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 LRXWMSQZNPFGMU-UEWDXFNNSA-N
Smiles CC(C)(C)OC(=O)N[C@@H](Cc1ccc(cc1)C2CC(=O)NS2(=O)=O)C(=O)N
InChI
InChI=1S/C17H23N3O6S/c1-17(2,3)26-16(23)19-12(15(18)22)8-10-4-6-11(7-5-10)13-9-14(21)20-27(13,24)25/h4-7,12-13H,8-9H2,1-3H3,(H2,18,22)(H,19,23)(H,20,21)/t12-,13?/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H23N3O6S
Molecular Weight 397.45
AlogP 0.51
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 153.04
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 27.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- 69984199.6 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 69984199.6 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2297004
PubChem 76327640
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