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]
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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

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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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

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.