Details of the Drug

General Information of Drug (ID: DMRVS2D)

Drug Name

9-Ethyl-8-phenylethynyl-9H-purin-6-ylamine

Synonyms

CHEMBL61259; 9-Ethyl-8-phenylethynyl-9H-purin-6-ylamine; 8-phenylethynyl-9-ethyladenine; BDBM50102169

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)

263.3

Logarithm of the Partition Coefficient (xlogp)

2.1

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C15H13N5
IUPAC Name: 9-ethyl-8-(2-phenylethynyl)purin-6-amine
Canonical SMILES: CCN1C(=NC2=C(N=CN=C21)N)C#CC3=CC=CC=C3
InChI: InChI=1S/C15H13N5/c1-2-20-12(9-8-11-6-4-3-5-7-11)19-13-14(16)17-10-18-15(13)20/h3-7,10H,2H2,1H3,(H2,16,17,18)
InChIKey: AXENMZHFYBPHQF-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	Introduction of alkynyl chains on C-8 of adenosine led to very selective antagonists of the A(3) adenosine receptor. Bioorg Med Chem Lett. 2001 Jul 23;11(14):1931-4.