O-NITRO-N6-BENZYLADENOSINE

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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 VQGSMNYIKPJMGJ-LSCFUAHRSA-N
Smiles OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4ccccc4[N+](=O)[O-])ncnc23
InChI
InChI=1S/C17H18N6O6/c24-6-11-13(25)14(26)17(29-11)22-8-21-12-15(19-7-20-16(12)22)18-5-9-3-1-2-4-10(9)23(27)28/h1-4,7-8,11,13-14,17,24-26H,5-6H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H18N6O6
Molecular Weight 402.36
AlogP 0.15
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 171.36
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 29.0

Pharmacology

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

Cross References

Resources Reference
ChEMBL CHEMBL2263376
PubChem 10092484
SureChEMBL SCHEMBL639741
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