Details of the Drug

General Information of Drug (ID: DMIQ18W)

Drug Name
Phenyl-(9-phenyl-9H-purin-6-yl)-amine
Synonyms CHEMBL96015; Phenyl-(9-phenyl-9H-purin-6-yl)-amine; 6-Phenylamino-9-phenyl-9H-purine; ZINC13824421
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) 287.32
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C17H13N5
IUPAC Name
N,9-diphenylpurin-6-amine
Canonical SMILES
C1=CC=C(C=C1)NC2=C3C(=NC=N2)N(C=N3)C4=CC=CC=C4
InChI
InChI=1S/C17H13N5/c1-3-7-13(8-4-1)21-16-15-17(19-11-18-16)22(12-20-15)14-9-5-2-6-10-14/h1-12H,(H,18,19,21)
InChIKey
UKZXHZUTIYUUII-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
12483819
TTD ID
D0BZ3S

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.