Details of the Drug

General Information of Drug (ID: DMX1TIU)

Drug Name

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

Synonyms

CHEMBL42428; 2-[2-(3,5-Dimethoxy-phenyl)-vinyl]-thiophene; SCHEMBL7042974; SCHEMBL7042968; ZINC13471769; BDBM50108048; AKOS015967551; (E)-2-(3,5-dimethoxystyryl)thiophene; 2-[(E)-3,5-Dimethoxystyryl]thiophene

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)

246.33

Logarithm of the Partition Coefficient (xlogp)

3.9

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C14H14O2S
IUPAC Name: 2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]thiophene
Canonical SMILES: COC1=CC(=CC(=C1)/C=C/C2=CC=CS2)OC
InChI: InChI=1S/C14H14O2S/c1-15-12-8-11(9-13(10-12)16-2)5-6-14-4-3-7-17-14/h3-10H,1-2H3/b6-5+
InChIKey: URRYDXXEGGXDQJ-AATRIKPKSA-N

Cross-matching ID

PubChem CID: 9834747
TTD ID: D0Z1AL

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.