Details of the Drug

General Information of Drug (ID: DM0C8BW)

Drug Name

2,6-diphenyl-8-ethyl-1-deazapurine

Synonyms

CHEMBL222130; 2,6-diphenyl-8-ethyl-1-deazapurine

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

299.4

Logarithm of the Partition Coefficient (xlogp)

4.9

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C20H17N3
IUPAC Name: 2-ethyl-5,7-diphenyl-1H-imidazo[4,5-b]pyridine
Canonical SMILES: CCC1=NC2=C(N1)C(=CC(=N2)C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C20H17N3/c1-2-18-22-19-16(14-9-5-3-6-10-14)13-17(21-20(19)23-18)15-11-7-4-8-12-15/h3-13H,2H2,1H3,(H,21,22,23)
InChIKey: PMDYRFYZMJGDQY-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]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	2,6,8-trisubstituted 1-deazapurines as adenosine receptor antagonists. J Med Chem. 2007 Feb 22;50(4):828-34.