Details of the Drug

General Information of Drug (ID: DM5DCPF)

Drug Name
8-Bromo-9-(2-butyl)-9H-adenine
Synonyms
CHEMBL505089; 202136-43-4; (8-bromo-9-butyl-9H-purin-6-yl)amine; 8-Bromo-9-(2-butyl)-9H-adenine; 8-bromo-9-butyladenine; SCHEMBL1965296; CTK4E3576; DTXSID80469393; FKNNQOCJLMQVAV-UHFFFAOYSA-N; BDBM50256953; AKOS015965383; 9H-Purin-6-amine,8-bromo-9-butyl-
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) 1.9
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C9H12BrN5
IUPAC Name
8-bromo-9-butylpurin-6-amine
Canonical SMILES
CCCCN1C2=NC=NC(=C2N=C1Br)N
InChI
InChI=1S/C9H12BrN5/c1-2-3-4-15-8-6(14-9(15)10)7(11)12-5-13-8/h5H,2-4H2,1H3,(H2,11,12,13)
InChIKey
FKNNQOCJLMQVAV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11608719
ChEBI ID
CHEMBL505089
CAS Number
202136-43-4
TTD ID
D0S6QA
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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.