Details of the Drug

General Information of Drug (ID: DMZF3UN)

Drug Name
8-bromo-9-isobutyl-9H-purin-6-amine
Synonyms CHEMBL474207; 8-bromo-9-isobutyl-9H-purin-6-amine; 8-Bromo-9-isobutyl-9H-adenine
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) 270.13
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C9H12BrN5
IUPAC Name
8-bromo-9-(2-methylpropyl)purin-6-amine
Canonical SMILES
CC(C)CN1C2=NC=NC(=C2N=C1Br)N
InChI
InChI=1S/C9H12BrN5/c1-5(2)3-15-8-6(14-9(15)10)7(11)12-4-13-8/h4-5H,3H2,1-2H3,(H2,11,12,13)
InChIKey
RLPKQFORPDRBQT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44572355
ChEBI ID
CHEMBL474207
TTD ID
D0B0TX
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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]
Adenosine A2b receptor (ADORA2B) TTNE7KG AA2BR_HUMAN Inhibitor [1]
Adenosine A3 receptor (ADORA3) TTJFY5U AA3R_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Insights into binding modes of adenosine A(2B) antagonists with ligand-based and receptor-based methods. Eur J Med Chem. 2010 Aug;45(8):3459-71.