General Information of Drug (ID: DMY4W25)

Drug Name
(E,E)-8-[4-(3-Chlorophenyl)butadien-1-yl]caffeine
Synonyms CHEMBL489390; (E,E)-8-[4-(3-Chlorophenyl)butadien-1-yl]caffeine
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) 356.8
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C18H17ClN4O2
IUPAC Name
8-[(1E,3E)-4-(3-chlorophenyl)buta-1,3-dienyl]-1,3,7-trimethylpurine-2,6-dione
Canonical SMILES
CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)/C=C/C=C/C3=CC(=CC=C3)Cl
InChI
InChI=1S/C18H17ClN4O2/c1-21-14(10-5-4-7-12-8-6-9-13(19)11-12)20-16-15(21)17(24)23(3)18(25)22(16)2/h4-11H,1-3H3/b7-4+,10-5+
InChIKey
MINUIDFUFCXYDK-HOZCHFDZSA-N
Cross-matching ID
PubChem CID
44579960
TTD ID
D08DPH

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 Dual inhibition of monoamine oxidase B and antagonism of the adenosine A(2A) receptor by (E,E)-8-(4-phenylbutadien-1-yl)caffeine analogues. Bioorg Med Chem. 2008 Sep 15;16(18):8676-84.