Details of the Drug

General Information of Drug (ID: DMJNAX5)

Drug Name
1-phenyl-3-(3-(pyridin-2-yl)isoquinolin-1-yl)urea
Synonyms CHEMBL70553; 1-phenyl-3-(3-(pyridin-2-yl)isoquinolin-1-yl)urea; BDBM50088465; 1-Phenyl-3-[3-(2-pyridyl)-1-isoquinolyl]urea
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) 340.4
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C21H16N4O
IUPAC Name
1-phenyl-3-(3-pyridin-2-ylisoquinolin-1-yl)urea
Canonical SMILES
C1=CC=C(C=C1)NC(=O)NC2=NC(=CC3=CC=CC=C32)C4=CC=CC=N4
InChI
InChI=1S/C21H16N4O/c26-21(23-16-9-2-1-3-10-16)25-20-17-11-5-4-8-15(17)14-19(24-20)18-12-6-7-13-22-18/h1-14H,(H2,23,24,25,26)
InChIKey
IJXVHHOSRPNGFG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10640891
TTD ID
D0GC7S

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 Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Pharmacophore based receptor modeling: the case of adenosine A3 receptor antagonists. An approach to the optimization of protein models. J Med Chem. 2006 Jul 13;49(14):4085-97.