METHYL 2-(5-(3-AMINOBENZYLIDENE)-2,4-DIOXOTHIAZOLIDIN-3-YL)ACETATE

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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 FZQXMGHTFOKTDP-UXBLZVDNSA-N
Smiles COC(=O)CN1C(=O)S\C(=C\c2cccc(N)c2)\C1=O
InChI
InChI=1S/C13H12N2O4S/c1-19-11(16)7-15-12(17)10(20-13(15)18)6-8-3-2-4-9(14)5-8/h2-6H,7,14H2,1H3/b10-6+

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H12N2O4S
Molecular Weight 292.31
AlogP 1.11
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 115.0
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 20.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 1.32-1321.3 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1.32-1321.3 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2260161
PubChem 76330077
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