Details of the Drug

General Information of Drug (ID: DMHO3XL)

Drug Name

LUF-5981

Synonyms

LUF-5981; CHEMBL219160; GTPL5607; LUF5981; LUF 5981; BDBM50205283; 2,6-diphenyl-8-cyclohexyl-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)

353.5

Logarithm of the Partition Coefficient (xlogp)

6.2

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C24H23N3
IUPAC Name: 2-cyclohexyl-5,7-diphenyl-1H-imidazo[4,5-b]pyridine
Canonical SMILES: C1CCC(CC1)C2=NC3=C(N2)C(=CC(=N3)C4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C24H23N3/c1-4-10-17(11-5-1)20-16-21(18-12-6-2-7-13-18)25-24-22(20)26-23(27-24)19-14-8-3-9-15-19/h1-2,4-7,10-13,16,19H,3,8-9,14-15H2,(H,25,26,27)
InChIKey: DXBBMCIVYYJMJC-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	[2]
Adenosine A2a receptor (ADORA2A)	TTM2AOE	AA2AR_HUMAN	Inhibitor	[2]
Adenosine A2b receptor (ADORA2B)	TTNE7KG	AA2BR_HUMAN	Inhibitor	[2]
Adenosine A3 receptor (ADORA3)	TTJFY5U	AA3R_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 5607).
2	2,6,8-trisubstituted 1-deazapurines as adenosine receptor antagonists. J Med Chem. 2007 Feb 22;50(4):828-34.