General Information of Drug (ID: DMURKL9)

Drug Name
9-(4-nitrobenzyl)-6-(furan-2-yl)-9H-purin-2-amine
Synonyms CHEMBL410445; SCHEMBL3269368
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) 336.3
Logarithm of the Partition Coefficient (xlogp) 1.9
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C16H12N6O3
IUPAC Name
6-(furan-2-yl)-9-[(4-nitrophenyl)methyl]purin-2-amine
Canonical SMILES
C1=COC(=C1)C2=C3C(=NC(=N2)N)N(C=N3)CC4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C16H12N6O3/c17-16-19-13(12-2-1-7-25-12)14-15(20-16)21(9-18-14)8-10-3-5-11(6-4-10)22(23)24/h1-7,9H,8H2,(H2,17,19,20)
InChIKey
QAQYSXUIQQIGHU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44449696
TTD ID
D08AXT

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 Inhibitor [1]
Adenosine A2a receptor (ADORA2A) TTM2AOE AA2AR_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Antagonists of the human adenosine A2A receptor. Part 3: Design and synthesis of pyrazolo[3,4-d]pyrimidines, pyrrolo[2,3-d]pyrimidines and 6-arylpu... Bioorg Med Chem Lett. 2008 May 1;18(9):2924-9.