Details of the Drug

General Information of Drug (ID: DMMWGVI)

• Drug Name: 9-Benzyl-8-bromo-9H-adenine
• Synonyms: 9-benzyl-8-bromoadenine; CHEMBL151071; 9-benzyl-8-bromo-9H-purin-6-amine; 56046-34-5; 9-Benzyl-8-bromo-9H-adenine; 8-bromo-9-benzyladenine; N9-benzyl-8-bromoadenine; 8-Bromo-N9-benzyladenine; SCHEMBL4341941; OUPAEJUFVKPEHM-UHFFFAOYSA-N; BDBM50240851; 6-Amino-8-bromo-9-benzyl-9H-purine; 9-Benzyl-8-bromo-9H-purin-6-ylamine; 9-benzyl-8-bromo-9H-purin-6-yl amine

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 304.15
  Logarithm of the Partition Coefficient (xlogp); 2.7
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C12H10BrN5
  IUPAC Name: 9-benzyl-8-bromopurin-6-amine
  Canonical SMILES: C1=CC=C(C=C1)CN2C3=NC=NC(=C3N=C2Br)N
  InChI: InChI=1S/C12H10BrN5/c13-12-17-9-10(14)15-7-16-11(9)18(12)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,14,15,16)
  InChIKey: OUPAEJUFVKPEHM-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 9904551
  ChEBI ID: CHEMBL151071
  TTD ID: D02RBK
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

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]

References

• [1] 8-Bromo-9-alkyl adenine derivatives as tools for developing new adenosine A2A and A2B receptors ligands. Bioorg Med Chem. 2009 Apr 1;17(7):2812-22.