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]
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
ChEBI ID
CHEMBL87477
TTD ID
D09MQF
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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]
Molecular Interaction Atlas (MIA) 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.