Details of the Drug

General Information of Drug (ID: DMC2N80)

Drug Name
2,6-bis(4-methoxyphenyl)-9H-purine
Synonyms CHEMBL437123; 889673-61-4; 2,6-bis(4-methoxyphenyl)-9H-purine; CTK3A4136; DTXSID00467553; BDBM50186600; 1H-Purine, 2,6-bis(4-methoxyphenyl)-
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) 332.4
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C19H16N4O2
IUPAC Name
2,6-bis(4-methoxyphenyl)-7H-purine
Canonical SMILES
COC1=CC=C(C=C1)C2=C3C(=NC(=N2)C4=CC=C(C=C4)OC)N=CN3
InChI
InChI=1S/C19H16N4O2/c1-24-14-7-3-12(4-8-14)16-17-19(21-11-20-17)23-18(22-16)13-5-9-15(25-2)10-6-13/h3-11H,1-2H3,(H,20,21,22,23)
InChIKey
ZGJSQGNKCRURQW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11493677
CAS Number
889673-61-4
TTD ID
D0A0GA

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 2,6-disubstituted and 2,6,8-trisubstituted purines as adenosine receptor antagonists. J Med Chem. 2006 May 18;49(10):2861-7.