1-(2-AZIDOETHOXY)-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 YHIBGXWNDCREQV-UHFFFAOYSA-N
Smiles CC1=C(Sc2ccccc2)N(OCCN=[N+]=[N-])C(=O)NC1=O
InChI
InChI=1S/C13H13N5O3S/c1-9-11(19)16-13(20)18(21-8-7-15-17-14)12(9)22-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,16,19,20)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H13N5O3S
Molecular Weight 319.34
AlogP 3.05
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 133.69
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
5754.4 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2297088
PubChem 76320451
CONTENTS