GR-79236

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Molecule Category Free-form
UNII Q4H682B2VZ
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 GYWXTRVEUURNEW-TVDBPQCTSA-N
Smiles OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N[C@H]4CCC[C@@H]4O)ncnc23
InChI
InChI=1S/C15H21N5O5/c21-4-9-11(23)12(24)15(25-9)20-6-18-10-13(16-5-17-14(10)20)19-7-2-1-3-8(7)22/h5-9,11-12,15,21-24H,1-4H2,(H,16,17,19)/t7-,8-,9+,11+,12+,15+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H21N5O5
Molecular Weight 351.36
AlogP -0.89
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 4.0
Polar Surface Area 145.78
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 25.0

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
- - - 15.85-31622.78 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 15.85-31622.78 -

Cross References

Resources Reference
ChEMBL CHEMBL2163568
FDA SRS Q4H682B2VZ
PubChem 9884817
SureChEMBL SCHEMBL2779184
ZINC ZINC03794575
CONTENTS