Details of the Drug

General Information of Drug (ID: DMYWO62)

Drug Name

Capadenoson

Synonyms

Capadenoson; 544417-40-5; UNII-O519NVW73R; O519NVW73R; CHEMBL3235279; BAY 68-4986; 2-amino-6-[[[2-(4-chlorophenyl)-4-thiazolyl]methyl]thio]-4-[4-(2-hydroxyethoxy)phenyl]-3,5-Pyridinedicarbonitrile; C25H18ClN5O2S2; Capadenoson [INN]; 2-amino-6-({(2-(4-chlorophenyl)-1,3-thiazol-4-yl)methyl}sulfanyl)-4-(4-(2-hydroxyethoxy)phenyl)pyridine-3,5-dicarbonitrile; 2-amino-6-({[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl}sulfanyl)-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile; SCHEMBL174016; Capadenoson;BAY 68-4986

Indication

Disease Entry	ICD 11	Status	REF
Atrial fibrillation	BC81.3	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

520

Logarithm of the Partition Coefficient (xlogp)

5.1

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C25H18ClN5O2S2
IUPAC Name: 2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
Canonical SMILES: C1=CC(=CC=C1C2=C(C(=NC(=C2C#N)SCC3=CSC(=N3)C4=CC=C(C=C4)Cl)N)C#N)OCCO
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)
InChIKey: CITWCLNVRIKQAF-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9936489
CAS Number: 544417-40-5
UNII: O519NVW73R
DrugBank ID: DB16118
TTD ID: D0I3YX

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adenosine A1 receptor (ADORA1)	TTK25J1	AA1R_HUMAN	Agonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	ClinicalTrials.gov (NCT00568945) Study to Investigate the Effect of the A1 Agonist Capadenoson on Ventricular HR in Patients With Persistent or Permanent Atrial Fibrillation.. U.S. National Institutes of Health.
2	A1 adenosine receptor agonists and their potential therapeutic applications. Expert Opin Investig Drugs. 2008 Dec;17(12):1901-10.