Details of the Drug

General Information of Drug (ID: DMV0UIR)

Drug Name
2,5-Dimethoxy-4'-amino-trans-stilbene
Synonyms
BRN 2855929; 4-(2,5-Dimethoxy)stilbenamine; 4'-Stilbenamine, 2,5-dimethoxy-; 4-(2,5-Dimethoxyphenethyl)aniline; 2,5-Dimethoxy-4'-aminostilbene(trans); 4'-AMINO-2,5-DIMETHOXY STILBENE; CHEMBL1173699; 4-(2-(2,5-Dimethoxyphenyl)ethyl)benzenamine; Stilbenamine, 2',5'-dimethoxy-; 2',5'-Dimethoxy-4-stilbenamine; 23435-31-6; 4-[(E)-2-(2,5-Dimethoxyphenyl)ethenyl]aniline; 32180-65-7; 4-[2-(2,5-dimethoxyphenyl)vinyl]aniline; 4-[2-(2,5-dimethoxyphenyl)ethenyl]aniline; 2,5-Dimethoxy-4'-aminostilbene; 5803-51-0; DMBAS; AC1NTB1S
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) 255.31
Logarithm of the Partition Coefficient (xlogp) 3.5
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C16H17NO2
IUPAC Name
4-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]aniline
Canonical SMILES
COC1=CC(=C(C=C1)OC)/C=C/C2=CC=C(C=C2)N
InChI
InChI=1S/C16H17NO2/c1-18-15-9-10-16(19-2)13(11-15)6-3-12-4-7-14(17)8-5-12/h3-11H,17H2,1-2H3/b6-3+
InChIKey
OZGXSMOLBWHIQA-ZZXKWVIFSA-N
Cross-matching ID
PubChem CID
5377410
CAS Number
23435-31-6
TTD ID
D0W7GU

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.