1-(CYCLOHEXYLOXY)-5-ETHYL-6-(PHENYLTHIO)-2-THIOXO-2,3-DIHYDROPYRIMIDIN-4(1H)-ONE

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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 MJRAXKHVOXMLRR-UHFFFAOYSA-N
Smiles CCC1=C(Sc2ccccc2)N(OC3CCCCC3)C(=S)NC1=O
InChI
InChI=1S/C18H22N2O2S2/c1-2-15-16(21)19-18(23)20(22-13-9-5-3-6-10-13)17(15)24-14-11-7-4-8-12-14/h4,7-8,11-13H,2-3,5-6,9-10H2,1H3,(H,19,21,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H22N2O2S2
Molecular Weight 362.51
AlogP 5.62
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 98.96
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 24.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human immunodeficiency virus 1
1621.81 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2297096
PubChem 76324092
CONTENTS