Details of the Drug

General Information of Drug (ID: DMR6LIE)

Drug Name

LUF-5962

Synonyms

LUF-5962; CHEMBL207824; 8-cyclopentyl-2,6-diphenyl-7H-purine; GTPL9813; LUF5962; LUF 5962; BDBM50186588

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)

340.4

Logarithm of the Partition Coefficient (xlogp)

5.1

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C22H20N4
IUPAC Name: 8-cyclopentyl-2,6-diphenyl-7H-purine
Canonical SMILES: C1CCC(C1)C2=NC3=NC(=NC(=C3N2)C4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C22H20N4/c1-3-9-15(10-4-1)18-19-22(26-21(24-19)17-13-7-8-14-17)25-20(23-18)16-11-5-2-6-12-16/h1-6,9-12,17H,7-8,13-14H2,(H,23,24,25,26)
InChIKey: NDJOQVVSPLVIDN-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-disubstituted and 2,6,8-trisubstituted purines as adenosine receptor antagonists. J Med Chem. 2006 May 18;49(10):2861-7.