Details of the Drug

General Information of Drug (ID: DMC3917)

Drug Name

3,5-Dimethoxy-4'-amino-trans-stilbene

Synonyms

CHEMBL324290; SCHEMBL3359253; BDBM50131692; ZINC27107058; AKOS030581623; trans-3,5-dimethoxyl-4''-aminostilbene; 3,5-Dimethoxy-4''-amino-trans-stilbene; (e)-1-(4'-aminostyryl)-3,5-dimethoxybenzene; 4-[2-(3,5-Dimethoxyphenyl)ethenyl]benzeneamine

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)

255.31

Logarithm of the Partition Coefficient (xlogp)

3.5

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C16H17NO2
IUPAC Name: 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]aniline
Canonical SMILES: COC1=CC(=CC(=C1)/C=C/C2=CC=C(C=C2)N)OC
InChI: InChI=1S/C16H17NO2/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11H,17H2,1-2H3/b4-3+
InChIKey: LGVZJSLFOMGJOS-ONEGZZNKSA-N

Cross-matching ID

PubChem CID: 18785180
TTD ID: D0Q8UZ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Aromatase (CYP19A1)	TTSZLWK	CP19A_HUMAN	Inhibitor	[1]
Quinone reductase 2 (NQO2)	TTJLP0R	NQO2_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 biological evaluation of resveratrol analogues as aromatase and quinone reductase 2 inhibitors for chemoprevention of cancer. Bioorg Med Chem. 2010 Jul 15;18(14):5352-66.