Details of the Drug

General Information of Drug (ID: DMMQ79W)

• Drug Name: 8-Bromo-9-(2,3-dihydroxypropyl)-9H-adenine
• Synonyms: CHEMBL505633; 3-(6-amino-8-bromopurin-9-yl)propane-1,2-diol; 3-(6-Amino-8-bromo-purin-9-yl)-propane-1,2-diol; AC1MCMJY; 8-Bromo-9-(2,3-dihydroxypropyl)-9H-adenine; C8H10BrN5O2; Oprea1_182885; Oprea1_060925; MolPort-000-712-951; 3-(6-AMINO-8-BROMO-9H-PURIN-9-YL)PROPANE-1,2-DIOL; STL558390; CCG-18677; BDBM50257096; AKOS001644314; MCULE-9507586118; BAS 00110783; 69369-04-6; ST50975882

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); 288.1
  Logarithm of the Partition Coefficient (xlogp); -0.6
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C8H10BrN5O2
  IUPAC Name: 3-(6-amino-8-bromopurin-9-yl)propane-1,2-diol
  Canonical SMILES: C1=NC(=C2C(=N1)N(C(=N2)Br)CC(CO)O)N
  InChI: InChI=1S/C8H10BrN5O2/c9-8-13-5-6(10)11-3-12-7(5)14(8)1-4(16)2-15/h3-4,15-16H,1-2H2,(H2,10,11,12)
  InChIKey: XXTHNUCUAMMCPB-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 2773172
  TTD ID: D0E8RA

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]
Adenosine A2b receptor (ADORA2B)	TTNE7KG	AA2BR_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.