1-ETHOXY-5-METHYL-6-(PHENYLTHIO)PYRIMIDINE-2,4(1H,3H)-DIONE

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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 FOJJDEKRAKQEKI-UHFFFAOYSA-N
Smiles CCON1C(=O)NC(=O)C(=C1Sc2ccccc2)C
InChI
InChI=1S/C13H14N2O3S/c1-3-18-15-12(9(2)11(16)14-13(15)17)19-10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H,14,16,17)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H14N2O3S
Molecular Weight 278.33
AlogP 2.64
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 83.94
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 19.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human immunodeficiency virus 1
331.13 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2297102
PubChem 76324094
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