Details of the Drug

General Information of Drug (ID: DMVNLPF)

Drug Name
N6-[(4-Nitro)-phenyl]-9-benzyl-2-phenyladenine
Synonyms CHEMBL496984; N6-[(4-Nitro)-phenyl]-9-benzyl-2-phenyladenine
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) 422.4
Logarithm of the Partition Coefficient (xlogp) 5
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C24H18N6O2
IUPAC Name
9-benzyl-N-(4-nitrophenyl)-2-phenylpurin-6-amine
Canonical SMILES
C1=CC=C(C=C1)CN2C=NC3=C(N=C(N=C32)C4=CC=CC=C4)NC5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C24H18N6O2/c31-30(32)20-13-11-19(12-14-20)26-23-21-24(28-22(27-23)18-9-5-2-6-10-18)29(16-25-21)15-17-7-3-1-4-8-17/h1-14,16H,15H2,(H,26,27,28)
InChIKey
AQQCBPZYBVKEFU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
25104891
ChEBI ID
CHEMBL496984
TTD ID
D04MMG
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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]
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References

1 N6-1,3-diphenylurea derivatives of 2-phenyl-9-benzyladenines and 8-azaadenines: synthesis and biological evaluation as allosteric modulators of A2A... Eur J Med Chem. 2008 Aug;43(8):1639-47.