Details of the Drug

General Information of Drug (ID: DMY3C78)

Drug Name

2,6-diphenyl-8-(1-ethylpropyl)-1-deazapurine

Synonyms

CHEMBL385109; 2,6-diphenyl-8-(1-ethylpropyl)-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)

341.4

Logarithm of the Partition Coefficient (xlogp)

5.9

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C23H23N3
IUPAC Name: 2-pentan-3-yl-5,7-diphenyl-1H-imidazo[4,5-b]pyridine
Canonical SMILES: CCC(CC)C1=NC2=C(N1)C(=CC(=N2)C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C23H23N3/c1-3-16(4-2)22-25-21-19(17-11-7-5-8-12-17)15-20(24-23(21)26-22)18-13-9-6-10-14-18/h5-16H,3-4H2,1-2H3,(H,24,25,26)
InChIKey: GPQRSDCKVYJMOH-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 A2b receptor (ADORA2B)	TTNE7KG	AA2BR_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.