Details of the Drug

General Information of Drug (ID: DMO6CB7)

Drug Name
9-benzyl-6-(furan-2-yl)-9H-purin-2-amine
Synonyms CHEMBL196436; 9-benzyl-6-(furan-2-yl)-9H-purin-2-amine; SCHEMBL3268454; 2-amino-6-furyl-9-benzyl purine; BDBM50165066
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) 291.31
Logarithm of the Partition Coefficient (xlogp) 2.1
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C16H13N5O
IUPAC Name
9-benzyl-6-(furan-2-yl)purin-2-amine
Canonical SMILES
C1=CC=C(C=C1)CN2C=NC3=C(N=C(N=C32)N)C4=CC=CO4
InChI
InChI=1S/C16H13N5O/c17-16-19-13(12-7-4-8-22-12)14-15(20-16)21(10-18-14)9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H2,17,19,20)
InChIKey
FZKKCBUDFSOYPA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44401938
ChEBI ID
CHEMBL196436
TTD ID
D0D3WR
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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 A2a receptor (ADORA2A) TTM2AOE AA2AR_HUMAN Inhibitor [1]
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References

1 Antagonists of the human adenosine A2A receptor. Part 3: Design and synthesis of pyrazolo[3,4-d]pyrimidines, pyrrolo[2,3-d]pyrimidines and 6-arylpu... Bioorg Med Chem Lett. 2008 May 1;18(9):2924-9.