Details of the Drug

General Information of Drug (ID: DM41TQB)

Drug Name
N*2*-Benzyl-N*6*-cyclohexyl-9H-purine-2,6-diamine
Synonyms CHEMBL190147; N*2*-Benzyl-N*6*-cyclohexyl-9H-purine-2,6-diamine; BDBM50170836
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): 0 Molecular Weight (mw) 322.4
Logarithm of the Partition Coefficient (xlogp) 4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C18H22N6
IUPAC Name
2-N-benzyl-6-N-cyclohexyl-7H-purine-2,6-diamine
Canonical SMILES
C1CCC(CC1)NC2=NC(=NC3=C2NC=N3)NCC4=CC=CC=C4
InChI
InChI=1S/C18H22N6/c1-3-7-13(8-4-1)11-19-18-23-16-15(20-12-21-16)17(24-18)22-14-9-5-2-6-10-14/h1,3-4,7-8,12,14H,2,5-6,9-11H2,(H3,19,20,21,22,23,24)
InChIKey
NPPHTZNKBUCRPG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
15366659
TTD ID
D01NTI

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
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.