Details of the Drug

General Information of Drug (ID: DM4ENGI)

Drug Name

4-[2-(3,5-Dimethoxy-phenyl)-vinyl]-pyridine

Synonyms

CHEMBL43013; 4-[2-(3,5-Dimethoxy-phenyl)-vinyl]-pyridine; SCHEMBL7047647; SCHEMBL7047642; BDBM50108054; ZINC13471766; AKOS015967530; 4-[(E)-3,5-Dimethoxystyryl]pyridine

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)

241.28

Logarithm of the Partition Coefficient (xlogp)

3.1

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C15H15NO2
IUPAC Name: 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]pyridine
Canonical SMILES: COC1=CC(=CC(=C1)/C=C/C2=CC=NC=C2)OC
InChI: InChI=1S/C15H15NO2/c1-17-14-9-13(10-15(11-14)18-2)4-3-12-5-7-16-8-6-12/h3-11H,1-2H3/b4-3+
InChIKey: HXJQPOSPRKZPGS-ONEGZZNKSA-N

Cross-matching ID

PubChem CID: 11957947
TTD ID: D0T9IK

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cytochrome P450 1B1 (CYP1B1)	TTI84H7	CP1B1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Design, synthesis, and discovery of novel trans-stilbene analogues as potent and selective human cytochrome P450 1B1 inhibitors. J Med Chem. 2002 Jan 3;45(1):160-4.