Details of the Drug

General Information of Drug (ID: DMQ9TNB)

Drug Name
3,5-Dihydroxyl-4'-amino-trans-stilbene
Synonyms CHEMBL1172402; Stilbene derivative, 3; SCHEMBL2516281; CHEBI:125141; (E)-4'-Aminostilbene-3,5-diol; BDBM50322066; 3,5-Dihydroxyl-4''-amino-trans-stilbene
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) 227.26
Logarithm of the Partition Coefficient (xlogp) 2.8
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C14H13NO2
IUPAC Name
5-[(E)-2-(4-aminophenyl)ethenyl]benzene-1,3-diol
Canonical SMILES
C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)N
InChI
InChI=1S/C14H13NO2/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,16-17H,15H2/b2-1+
InChIKey
MDUTXYLPODCITG-OWOJBTEDSA-N
Cross-matching ID
PubChem CID
46191176
ChEBI ID
CHEMBL125141
TTD ID
D0J4VR
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Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug

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]
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.