Details of the Drug

General Information of Drug (ID: DMEXPIJ)

Drug Name
3,5-Diacetoxy-4'-amino-trans-stilbene
Synonyms CHEMBL1172400; BDBM50322065
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) 311.3
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C18H17NO4
IUPAC Name
[3-acetyloxy-5-[(E)-2-(4-aminophenyl)ethenyl]phenyl] acetate
Canonical SMILES
CC(=O)OC1=CC(=CC(=C1)/C=C/C2=CC=C(C=C2)N)OC(=O)C
InChI
InChI=1S/C18H17NO4/c1-12(20)22-17-9-15(10-18(11-17)23-13(2)21)4-3-14-5-7-16(19)8-6-14/h3-11H,19H2,1-2H3/b4-3+
InChIKey
QERWBDJMMUMFOT-ONEGZZNKSA-N
Cross-matching ID
PubChem CID
49798801
ChEBI ID
CHEMBL1172400
TTD ID
D0S7VY
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA 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.