Details of the Drug

General Information of Drug (ID: DM2EPFZ)

Drug Name

5-Butyl-8-phenyl-3H-[1,2,4]triazolo[5,1-i]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)

292.34

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C16H16N6
IUPAC Name: 5-butyl-8-phenyl-1H-[1,2,4]triazolo[5,1-f]purine
Canonical SMILES: CCCCC1=NC2=C(C3=NC(=NN13)C4=CC=CC=C4)NC=N2
InChI: InChI=1S/C16H16N6/c1-2-3-9-12-19-15-13(17-10-18-15)16-20-14(21-22(12)16)11-7-5-4-6-8-11/h4-8,10H,2-3,9H2,1H3,(H,17,18)
InChIKey: LTQQXOYFDPLYHI-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
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	Facile synthesis of fused 1,2,4-triazolo[1,5-c]pyrimidine derivatives as human adenosine A3 receptor ligands. Bioorg Med Chem Lett. 2004 May 17;14(10):2443-6.