Details of the Drug

General Information of Drug (ID: DMQM3IX)

Drug Name
SELODENOSON
Synonyms DT-009; DTI-0009; RG-14202; Selodenoson; N6-Cyclopentyl-N5'-ethyladenosine-5'-uronamide
Indication
Disease Entry ICD 11 Status REF
Cardiac arrhythmias BC9Z Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 376.4
Logarithm of the Partition Coefficient (xlogp) 0.4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C17H24N6O4
IUPAC Name
(2S,3S,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
Canonical SMILES
CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)NC4CCCC4)O)O
InChI
InChI=1S/C17H24N6O4/c1-2-18-16(26)13-11(24)12(25)17(27-13)23-8-21-10-14(19-7-20-15(10)23)22-9-5-3-4-6-9/h7-9,11-13,17,24-25H,2-6H2,1H3,(H,18,26)(H,19,20,22)/t11-,12+,13-,17+/m0/s1
InChIKey
GWVQGVCXFNYGFP-PFHKOEEOSA-N
Cross-matching ID
PubChem CID
3082555
CAS Number
110299-05-3
UNII
103G5E953K
DrugBank ID
DB16325
TTD ID
D04YAJ

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT00040001) Safety and Efficacy Study of an A1-Adenosine Receptor Agonist to Slow Heart Rate in Atrial Fibrillation. U.S. National Institutes of Health.
2 Recent developments in adenosine receptor ligands and their potential as novel drugs. Biochim Biophys Acta. 2011 May;1808(5):1290-308.