Details of the Drug

General Information of Drug (ID: DM1HABS)

Drug Name

2-tolyl-6-phenyl-9H-purine

Synonyms

CHEMBL205194; 2-tolyl-6-phenyl-9H-purine

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)

286.3

Logarithm of the Partition Coefficient (xlogp)

3.8

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C18H14N4
IUPAC Name: 2-(4-methylphenyl)-6-phenyl-7H-purine
Canonical SMILES: CC1=CC=C(C=C1)C2=NC(=C3C(=N2)N=CN3)C4=CC=CC=C4
InChI: InChI=1S/C18H14N4/c1-12-7-9-14(10-8-12)17-21-15(13-5-3-2-4-6-13)16-18(22-17)20-11-19-16/h2-11H,1H3,(H,19,20,21,22)
InChIKey: OPFZHJCGZXEIRY-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]
Adenosine A3 receptor (ADORA3)	TTJFY5U	AA3R_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	2,6-disubstituted and 2,6,8-trisubstituted purines as adenosine receptor antagonists. J Med Chem. 2006 May 18;49(10):2861-7.