Details of the Drug

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]
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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

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	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.