Details of the Drug

General Information of Drug (ID: DM6D1BQ)

Drug Name

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

Synonyms

CHEMBL220053; 2,6-diphenyl-8-tButyl-1-deazapurine

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): 1

Molecular Weight (mw)

327.4

Logarithm of the Partition Coefficient (xlogp)

5.7

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C22H21N3
IUPAC Name: 2-tert-butyl-5,7-diphenyl-1H-imidazo[4,5-b]pyridine
Canonical SMILES: CC(C)(C)C1=NC2=C(N1)C(=CC(=N2)C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C22H21N3/c1-22(2,3)21-24-19-17(15-10-6-4-7-11-15)14-18(23-20(19)25-21)16-12-8-5-9-13-16/h4-14H,1-3H3,(H,23,24,25)
InChIKey: LYZUCUIUVUYBJL-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	2,6,8-trisubstituted 1-deazapurines as adenosine receptor antagonists. J Med Chem. 2007 Feb 22;50(4):828-34.