capadenoson   

GtoPdb Ligand ID: 11221

Synonyms: BAY 68-4986 | BAY-68-4986 | BAY684986
Compound class: Synthetic organic
Comment: Capadenoson is an investigational, selective partial agonist of adenosine A1 receptor [1]. Its pharmacokinetics support oral once daily administration.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 182.38
Molecular weight 519.06
XLogP 4.64
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OCCOc1ccc(cc1)c1c(C#N)c(SCc2csc(n2)c2ccc(cc2)Cl)nc(c1C#N)N
Isomeric SMILES OCCOc1ccc(cc1)c1c(C#N)c(SCc2csc(n2)c2ccc(cc2)Cl)nc(c1C#N)N
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)
InChI Key CITWCLNVRIKQAF-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
International Nonproprietary Names
INN number INN
8723 capadenoson
Synonyms
BAY 68-4986 | BAY-68-4986 | BAY684986
Database Links
CAS Registry No. 544417-40-5 (source: WHO INN record)
ChEMBL Ligand CHEMBL3235279
GtoPdb PubChem SID 434122281
PubChem CID 9936489
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