TRABODENOSON

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Synonyms
Status
Molecule Category Free-form
UNII 1T237110W4
EPA CompTox DTXSID90236139

Structure

InChI Key AQLVRTWKJDTWQQ-SDBHATRESA-N
Smiles O=[N+]([O-])OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChI
InChI=1S/C15H20N6O6/c22-11-9(5-26-21(24)25)27-15(12(11)23)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,22-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H20N6O6
Molecular Weight 380.36
AlogP 0.01
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 157.69
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 27.0

Pharmacology

Mechanism of Action Action Reference
Adenosine A1 receptor agonist AGONIST PubMed Other
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
- - - 0.97-0.97 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 0.97-0.97 -

Target Conservation

Protein: Adenosine A1 receptor
Description: Adenosine receptor A1
Organism : Homo sapiens
P30542 ENSG00000163485

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL3545407
DrugBank DB13122
FDA SRS 1T237110W4
PubChem 11610599
SureChEMBL SCHEMBL121828
ZINC ZINC000035931662
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