ETHYL 2-(2-ETHOXY-2-OXOETHYLTHIO)-4-(2-METHOXYPHENYL)-6-METHYL-1,4-DIHYDROPYRIMIDINE-5-CARBOXYLATE

/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 USNYWZWUDLMIJZ-UHFFFAOYSA-N
Smiles CCOC(=O)CSC1=NC(C(=C(C)N1)C(=O)OCC)c2ccccc2OC
InChI
InChI=1S/C19H24N2O5S/c1-5-25-15(22)11-27-19-20-12(3)16(18(23)26-6-2)17(21-19)13-9-7-8-10-14(13)24-4/h7-10,17H,5-6,11H2,1-4H3,(H,20,21)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H24N2O5S
Molecular Weight 392.47
AlogP 2.92
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 111.52
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 27.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 7300 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cryptosporidium parvum
- 5100 - - -
Homo sapiens
- 7300 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2261695
PubChem 76323015
CONTENTS