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]
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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

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.