Drug Information

Drug General Information
Drug ID
D0MG3U
Former ID
DNC013829
Drug Name
(E,E)-8-[4-(3-Fluorophenyl)butadien-1-yl]caffeine
Drug Type
Small molecular drug
Indication Discovery agent Investigative [529653]
Structure
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2D MOL

3D MOL
Formula
C18H17FN4O2
Canonical SMILES
CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C=CC=CC3=CC(=CC=C3)F
InChI
1S/C18H17FN4O2/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
PAJAMQUTBUEFEH-HOZCHFDZSA-N
PubChem Compound ID
44579961
Target and Pathway
Target(s) Adenosine A2a receptor Target Info Inhibitor [529653]
KEGG Pathway Rap1 signaling pathway
Calcium signaling pathway
cAMP signaling pathway
Neuroactive ligand-receptor interaction
Vascular smooth muscle contraction
Parkinson's disease
Alcoholism
Pathway Interaction Database HIF-2-alpha transcription factor network
PathWhiz Pathway Intracellular Signalling Through Adenosine Receptor A2a and Adenosine
Reactome NGF-independant TRKA activation
Adenosine P1 receptors
G alpha (s) signalling events
Surfactant metabolism
WikiPathways Nucleotide GPCRs
Monoamine Transport
GPCRs, Class A Rhodopsin-like
NGF signalling via TRKA from the plasma membrane
GPCR ligand binding
GPCR downstream signaling
GPCRs, Other
References
Ref 529653Bioorg Med Chem. 2008 Sep 15;16(18):8676-84. Epub 2008 Aug 5.Dual inhibition of monoamine oxidase B and antagonism of the adenosine A(2A) receptor by (E,E)-8-(4-phenylbutadien-1-yl)caffeine analogues.
Ref 529653Bioorg Med Chem. 2008 Sep 15;16(18):8676-84. Epub 2008 Aug 5.Dual inhibition of monoamine oxidase B and antagonism of the adenosine A(2A) receptor by (E,E)-8-(4-phenylbutadien-1-yl)caffeine analogues.

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