Details of the Drug

General Information of Drug (ID: DMDYZCH)

Drug Name

9-(3-aminobenzyl)-6-(furan-2-yl)-9H-purin-2-amine

Synonyms

CHEMBL260788; SCHEMBL3268186; XBESCJVITPKCJA-UHFFFAOYSA-N; BDBM50377513

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)

306.32

Logarithm of the Partition Coefficient (xlogp)

1.4

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C16H14N6O
IUPAC Name: 9-[(3-aminophenyl)methyl]-6-(furan-2-yl)purin-2-amine
Canonical SMILES: C1=CC(=CC(=C1)N)CN2C=NC3=C(N=C(N=C32)N)C4=CC=CO4
InChI: InChI=1S/C16H14N6O/c17-11-4-1-3-10(7-11)8-22-9-19-14-13(12-5-2-6-23-12)20-16(18)21-15(14)22/h1-7,9H,8,17H2,(H2,18,20,21)
InChIKey: XBESCJVITPKCJA-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.