P-ACETOXY-6-BENZYLTHIOINOSINE

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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 UGVPQNXPRGYIOC-NVQRDWNXSA-N
Smiles CC(=O)Oc1ccc(CSc2ncnc3c2ncn3[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)cc1
InChI
InChI=1S/C19H20N4O6S/c1-10(25)28-12-4-2-11(3-5-12)7-30-18-14-17(20-8-21-18)23(9-22-14)19-16(27)15(26)13(6-24)29-19/h2-5,8-9,13,15-16,19,24,26-27H,6-7H2,1H3/t13-,15-,16-,19-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H20N4O6S
Molecular Weight 432.45
AlogP 0.76
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 165.11
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 30.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Toxoplasma gondii
- 14996.85-15000 - 96100 -

Cross References

Resources Reference
ChEMBL CHEMBL2263382
PubChem 76326710
CONTENTS