CAPADENOSON

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Synonyms
Status
Molecule Category Free-form
UNII O519NVW73R

Structure

InChI Key CITWCLNVRIKQAF-UHFFFAOYSA-N
Smiles N#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCO)cc1
InChI
InChI=1S/C25H18ClN5O2S2/c26-17-5-1-16(2-6-17)24-30-18(13-34-24)14-35-25-21(12-28)22(20(11-27)23(29)31-25)15-3-7-19(8-4-15)33-10-9-32/h1-8,13,32H,9-10,14H2,(H2,29,31)

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H18ClN5O2S2
Molecular Weight 520.04
AlogP 5.51
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 128.84
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 35.0

Pharmacology

Mechanism of Action Action Reference
Adenosine A1 receptor partial agonist PARTIAL AGONIST PubMed PubMed
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
0.1-1.1 - - 1.4 0-2.5
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
0.1-1.1 - - 1.4 0-2.5

Target Conservation

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

Cross References

Resources Reference
ChEMBL CHEMBL3235279
DrugBank DB16118
FDA SRS O519NVW73R
Guide to Pharmacology 11221
PubChem 9936489
SureChEMBL SCHEMBL174016
ZINC ZINC000043202900
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