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
Topological Polar Surface Area (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.
2 A role for central A3-adenosine receptors. Mediation of behavioral depressant effects. FEBS Lett. 1993 Dec 20;336(1):57-60.
3 2-Amino-5-benzoyl-4-phenylthiazoles: Development of potent and selective adenosine A1 receptor antagonists. Bioorg Med Chem. 2010 Mar 15;18(6):2195-2203.
4 Spiroindolones, a potent compound class for the treatment of malaria. Science. 2010 Sep 3;329(5996):1175-80.
5 2011 Pipeline of Can-Fite BioPharm.
6 Synthesis and evaluation of 1,2,4-triazolo[1,5-c]pyrimidine derivatives as A2A receptor-selective antagonists. Bioorg Med Chem Lett. 2010 Oct 1;20(19):5690-4.
7 2-n-Butyl-9-methyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine and analogues as A2A adenosine receptor antagonists. Design, synthesis, and pharmacolog... J Med Chem. 2005 Nov 3;48(22):6887-96.
8 Protein kinase C protects preconditioned rabbit hearts by increasing sensitivity of adenosine A2b-dependent signaling during early reperfusion. J Mol Cell Cardiol. 2007 Sep;43(3):262-71.
9 Novel amino acid derived natural products from the ascidian Atriolum robustum: identification and pharmacological characterization of a unique aden... J Med Chem. 2004 Apr 22;47(9):2243-55.