Details of the Drug

General Information of Drug (ID: DMOB9E4)

Drug Name
(Z)-8-(3-chlorostyryl)caffeine
Synonyms CHEMBL483243; (Z)-8-(3-chlorostyryl)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) 332.78
Logarithm of the Partition Coefficient (xlogp) 1.4
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C16H17ClN4O2
IUPAC Name
8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione
Canonical SMILES
CN1C2C(N=C1/C=C/C3=CC(=CC=C3)Cl)N(C(=O)N(C2=O)C)C
InChI
InChI=1S/C16H17ClN4O2/c1-19-12(8-7-10-5-4-6-11(17)9-10)18-14-13(19)15(22)21(3)16(23)20(14)2/h4-9,13-14H,1-3H3/b8-7+
InChIKey
SIKKJYKLUJCDNQ-BQYQJAHWSA-N
Cross-matching ID
PubChem CID
44579921
TTD ID
D0G5NE

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.