1-(2-HYDROXYETHOXY)-5-IODO-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 AGUXPTHZAIQNKO-UHFFFAOYSA-N
Smiles OCCON1C(=O)NC(=O)C(=C1Sc2ccccc2)I
InChI
InChI=1S/C12H11IN2O4S/c13-9-10(17)14-12(18)15(19-7-6-16)11(9)20-8-4-2-1-3-5-8/h1-5,16H,6-7H2,(H,14,17,18)

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H11IN2O4S
Molecular Weight 406.2
AlogP 1.58
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 104.17
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
3630.78 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2296195
PubChem 76327552
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