Details of the Drug

General Information of Drug (ID: DMZU2VG)

Drug Name
(1-Phenyl-propyl)-(9-phenyl-9H-purin-6-yl)-amine
Synonyms CHEMBL96014; (1-Phenyl-propyl)-(9-phenyl-9H-purin-6-yl)-amine
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) 329.4
Logarithm of the Partition Coefficient (xlogp) 4.5
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C20H19N5
IUPAC Name
9-phenyl-N-[(1R)-1-phenylpropyl]purin-6-amine
Canonical SMILES
CC[C@H](C1=CC=CC=C1)NC2=C3C(=NC=N2)N(C=N3)C4=CC=CC=C4
InChI
InChI=1S/C20H19N5/c1-2-17(15-9-5-3-6-10-15)24-19-18-20(22-13-21-19)25(14-23-18)16-11-7-4-8-12-16/h3-14,17H,2H2,1H3,(H,21,22,24)/t17-/m1/s1
InChIKey
KOEVJHYBDHDPOK-QGZVFWFLSA-N
Cross-matching ID
PubChem CID
44329715
TTD ID
D09FUO

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 N6,9-disubstituted adenines: potent, selective antagonists at the A1 adenosine receptor. J Med Chem. 1991 Sep;34(9):2877-82.