General Information of Drug (ID: DMSWQY7)

Drug Name
9-But-3-enyl-9H-adenine
Synonyms CHEMBL510907; 9-But-3-enyl-9H-adenine; BDBM50256954
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) 189.22
Logarithm of the Partition Coefficient (xlogp) 1
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C9H11N5
IUPAC Name
9-but-3-enylpurin-6-amine
Canonical SMILES
C=CCCN1C=NC2=C(N=CN=C21)N
InChI
InChI=1S/C9H11N5/c1-2-3-4-14-6-13-7-8(10)11-5-12-9(7)14/h2,5-6H,1,3-4H2,(H2,10,11,12)
InChIKey
LMZZJSTVOIDJFV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
13789211
TTD ID
D0E4UT

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adenosine A2a receptor (ADORA2A) TTM2AOE AA2AR_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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.