GR-190178

/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 JMYZRVLKUGNGNJ-LSCFUAHRSA-N
Smiles COC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(Nc4ccc(O)c(F)c4)ncnc23
InChI
InChI=1S/C17H18FN5O5/c1-27-5-11-13(25)14(26)17(28-11)23-7-21-12-15(19-6-20-16(12)23)22-8-2-3-10(24)9(18)4-8/h2-4,6-7,11,13-14,17,24-26H,5H2,1H3,(H,19,20,22)/t11-,13-,14-,17-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H18FN5O5
Molecular Weight 391.35
AlogP 0.79
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 134.78
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Nucleotide-like receptor (family A GPCR) Adenosine receptor
- - - 251.19-3162.28 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 251.19-3162.28 -

Cross References

Resources Reference
ChEMBL CHEMBL2261342
PubChem 9843424
SureChEMBL SCHEMBL6559897
CONTENTS