Details of the Drug

General Information of Drug (ID: DM8VZIY)

Drug Name
9-Allyl-8-bromo-9H-adenine
Synonyms CHEMBL506888; 9-Allyl-8-bromo-9H-adenine; 8-Brom-9-allyladenin
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) 254.09
Logarithm of the Partition Coefficient (xlogp) 1.5
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C8H8BrN5
IUPAC Name
8-bromo-9-prop-2-enylpurin-6-amine
Canonical SMILES
C=CCN1C2=NC=NC(=C2N=C1Br)N
InChI
InChI=1S/C8H8BrN5/c1-2-3-14-7-5(13-8(14)9)6(10)11-4-12-7/h2,4H,1,3H2,(H2,10,11,12)
InChIKey
RSFSQISQTSQYRO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44572408
ChEBI ID
CHEMBL506888
TTD ID
D0S5XP
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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]
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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.