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
TTD ID
D0S7VY

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.