1-(2-FLUOROETHOXY)-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 MFUMSBQFJJDOMS-UHFFFAOYSA-N
Smiles CC1=C(Sc2ccccc2)N(OCCF)C(=O)NC1=O
InChI
InChI=1S/C13H13FN2O3S/c1-9-11(17)15-13(18)16(19-8-7-14)12(9)20-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,15,17,18)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H13FN2O3S
Molecular Weight 296.32
AlogP 2.69
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 83.94
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 20.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human immunodeficiency virus 1
1096.48 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2296198
PubChem 76313118
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