Details of the Drug

General Information of Drug (ID: DMC3917)

Drug Name
3,5-Dimethoxy-4'-amino-trans-stilbene
Synonyms
CHEMBL324290; SCHEMBL3359253; BDBM50131692; ZINC27107058; AKOS030581623; trans-3,5-dimethoxyl-4''-aminostilbene; 3,5-Dimethoxy-4''-amino-trans-stilbene; (e)-1-(4'-aminostyryl)-3,5-dimethoxybenzene; 4-[2-(3,5-Dimethoxyphenyl)ethenyl]benzeneamine
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-(3,5-dimethoxyphenyl)ethenyl]aniline
Canonical SMILES
COC1=CC(=CC(=C1)/C=C/C2=CC=C(C=C2)N)OC
InChI
InChI=1S/C16H17NO2/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11H,17H2,1-2H3/b4-3+
InChIKey
LGVZJSLFOMGJOS-ONEGZZNKSA-N
Cross-matching ID
PubChem CID
18785180
ChEBI ID
CHEMBL324290
TTD ID
D0Q8UZ
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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]
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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.