Details of the Drug

General Information of Drug (ID: DM79VQM)

Drug Name
8-cyclohexyl-6-(4-tolyl)-2-phenyl-9H-purine
Synonyms CHEMBL381112; 8-cyclohexyl-6-(4-tolyl)-2-phenyl-9H-purine
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): 1 Molecular Weight (mw) 368.5
Logarithm of the Partition Coefficient (xlogp) 6
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C24H24N4
IUPAC Name
8-cyclohexyl-6-(4-methylphenyl)-2-phenyl-7H-purine
Canonical SMILES
CC1=CC=C(C=C1)C2=C3C(=NC(=N2)C4=CC=CC=C4)N=C(N3)C5CCCCC5
InChI
InChI=1S/C24H24N4/c1-16-12-14-17(15-13-16)20-21-24(27-22(25-20)18-8-4-2-5-9-18)28-23(26-21)19-10-6-3-7-11-19/h2,4-5,8-9,12-15,19H,3,6-7,10-11H2,1H3,(H,25,26,27,28)
InChIKey
JOTMQRFWDYAWIE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11610347
TTD ID
D0L7DL

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]
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.