CAPADENOSON

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: O519NVW73R

Structure
InChI Key CITWCLNVRIKQAF-UHFFFAOYSA-N
Smile 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

Action Mechanism of Action Reference
PARTIAL AGONIST Adenosine A1 receptor partial agonist
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase DDR family
- - - - 4.35
Enzyme Transferase
- - - - 1.083
Enzyme
- - - -
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -18.34-2.06
Ion channel Ligand-gated ion channel 5HT3 receptor
- - - - 1.79
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Opioid receptor
- - - -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Acetylcholine receptor
- - - -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Adrenergic receptor
- - - - 17.02
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Dopamine receptor
- - - - 11.35
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Histamine receptor
- - - - 14.19
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
- - - -
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
Membrane receptor
0.1-1.1 - - 1.4 0
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC06 neurotransmitter transporter family
- - - 3188.6 33.53

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Atrial Fibrillation 2 D001281 ClinicalTrials
Angina, Stable 2 D060050 ClinicalTrials

Related Entries

Scaffolds

Cross References

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