Details of the Drug

General Information of Drug (ID: DMDBOJ5)

Drug Name

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

Synonyms

CHEMBL87477; SCHEMBL4263050; MWXBWYJFAGYFKS-SNAWJCMRSA-N; ZINC26575008; BDBM50322046; (E)-4'-Amino-3,4,5-trimethoxystilbene; 3,4,5-Trimethoxy-4''-amino-trans-stilbene; 4-[2-(3,4,5-Trimethoxy-phenyl)-vinyl]-phenylamine

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)

285.34

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C17H19NO3
IUPAC Name: 4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
Canonical SMILES: COC1=CC(=CC(=C1OC)OC)/C=C/C2=CC=C(C=C2)N
InChI: InChI=1S/C17H19NO3/c1-19-15-10-13(11-16(20-2)17(15)21-3)5-4-12-6-8-14(18)9-7-12/h4-11H,18H2,1-3H3/b5-4+
InChIKey: MWXBWYJFAGYFKS-SNAWJCMRSA-N

Cross-matching ID

PubChem CID: 15696376
TTD ID: D09MQF

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.