Details of the Drug

General Information of Drug (ID: DMCOPR3)

Drug Name
N*6*-Cyclooctyl-N*2*-phenyl-9H-purine-2,6-diamine
Synonyms CHEMBL365026; N*6*-Cyclooctyl-N*2*-phenyl-9H-purine-2,6-diamine
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) 336.4
Logarithm of the Partition Coefficient (xlogp) 5.2
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C19H24N6
IUPAC Name
6-N-cyclooctyl-2-N-phenyl-7H-purine-2,6-diamine
Canonical SMILES
C1CCCC(CCC1)NC2=NC(=NC3=C2NC=N3)NC4=CC=CC=C4
InChI
InChI=1S/C19H24N6/c1-2-5-9-14(10-6-3-1)22-18-16-17(21-13-20-16)24-19(25-18)23-15-11-7-4-8-12-15/h4,7-8,11-14H,1-3,5-6,9-10H2,(H3,20,21,22,23,24,25)
InChIKey
MSEVQUIRSAPIPS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11484484
TTD ID
D0N2DP

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 A3 receptor (ADORA3) TTJFY5U AA3R_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Reversine and its 2-substituted adenine derivatives as potent and selective A3 adenosine receptor antagonists. J Med Chem. 2005 Jul 28;48(15):4910-8.