Details of the Drug

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]
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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

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]

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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.