O-METHYL-6-BENZYLTHIOINOSINE

/static/temp/default.svg Search structure
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 WCFYDVIQAOFHDK-SCFUHWHPSA-N
Smiles Cc1ccccc1CSc2ncnc3c2ncn3[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O
InChI
InChI=1S/C18H20N4O4S/c1-10-4-2-3-5-11(10)7-27-17-13-16(19-8-20-17)22(9-21-13)18-15(25)14(24)12(6-23)26-18/h2-5,8-9,12,14-15,18,23-25H,6-7H2,1H3/t12-,14-,15-,18-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H20N4O4S
Molecular Weight 388.44
AlogP 1.48
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 138.82
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 27.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Toxoplasma gondii
- 7691.3-7700 - 1500 -

Cross References

Resources Reference
ChEMBL CHEMBL540448
PubChem 3009565
CONTENTS