(5-METHYL-2,4-DIOXO-6-(PHENYLTHIO)-3,4-DIHYDROPYRIMIDIN-1(2H)-YLOXY)METHYL 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 BJGFLRDDPFXLSR-UHFFFAOYSA-N
Smiles CC(=O)OCON1C(=O)NC(=O)C(=C1Sc2ccccc2)C
InChI
InChI=1S/C14H14N2O5S/c1-9-12(18)15-14(19)16(21-8-20-10(2)17)13(9)22-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,15,18,19)

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H14N2O5S
Molecular Weight 322.34
AlogP 2.11
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 110.24
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 22.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human immunodeficiency virus 1
6760.83 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2296884
PubChem 76327624
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