Details of the Drug

General Information of Drug (ID: DMFDCJK)

Drug Name
[3H]PSB-11
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 295.34
Logarithm of the Partition Coefficient (xlogp) 1.8
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C16H17N5O
IUPAC Name
8-ethyl-4-methyl-2-phenyl-8,9-dihydro-7H-imidazo[2,1-f]purin-5-one
Canonical SMILES
CCC1CN2C(=C3C(=NC(=N3)C4=CC=CC=C4)N(C2=O)C)N1
InChI
InChI=1S/C16H17N5O/c1-3-11-9-21-15(17-11)12-14(20(2)16(21)22)19-13(18-12)10-7-5-4-6-8-10/h4-8,11,17H,3,9H2,1-2H3
InChIKey
XNWDEMWJNJVCBD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
135921139
TTD ID
D0J9FK

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adenosine A3 receptor (ADORA3) TTJFY5U AA3R_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 5729).
2 [(3)H]8-Ethyl-4-methyl-2-phenyl-(8R)-4,5,7,8-tetrahydro-1H-imidazo[2,1-i]-purin-5-one ([(3)H]PSB-11), a novel high-affinity antagonist radioligand for human A(3) adenosine receptors. Bioorg Med Chem Lett. 2002 Feb 11;12(3):501-3.