REGADENOSON

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Trade Names
Synonyms
Status
Molecule Category Mixture
ATC C01EB21
UNII 7AXV542LZ4
EPA CompTox DTXSID4057712

Structure

InChI Key LZPZPHGJDAGEJZ-AKAIJSEGSA-N
Smiles CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChI
InChI=1S/C15H18N8O5/c1-17-13(27)6-2-19-23(3-6)15-20-11(16)8-12(21-15)22(5-18-8)14-10(26)9(25)7(4-24)28-14/h2-3,5,7,9-10,14,24-26H,4H2,1H3,(H,17,27)(H2,16,20,21)/t7-,9-,10-,14-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H20N8O6
Molecular Weight 408.38
AlogP -2.43
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 4.0
Polar Surface Area 186.46
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0

Pharmacology

Mechanism of Action Action Reference
Adenosine A2a receptor agonist AGONIST DailyMed
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
- - - 290-297 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 290-297 -

Target Conservation

Protein: Adenosine A2a receptor
Description: Adenosine receptor A2a
Organism : Homo sapiens
P29274 ENSG00000128271

Cross References

Resources Reference
ChEBI 135613
ChEMBL CHEMBL317052
DrugBank DB06213
DrugCentral 2362
FDA SRS 7AXV542LZ4
Guide to Pharmacology 5596
KEGG D05711
PharmGKB PA166129536
PubChem 44154280
SureChEMBL SCHEMBL678893
ZINC ZINC000013818943
ChEMBL CHEMBL3989695
DrugBank DB06213
FDA SRS 2XLN4Y044H
Guide to Pharmacology 5596
KEGG D05711
PubChem 44154280
SureChEMBL SCHEMBL15862934
ZINC ZINC13818943
CONTENTS