Details of the Drug

General Information of Drug (ID: DM4FC9O)

Drug Name
4-(3,5-Dimethoxyphenethyl)benzenamine
Synonyms 4-(3,5-Dimethoxyphenethyl)benzenamine; CHEMBL1171818; SCHEMBL10384348
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) 257.329
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C16H19NO2
IUPAC Name
4-[2-(3,5-dimethoxyphenyl)ethyl]aniline
Canonical SMILES
COC1=CC(=CC(=C1)CCC2=CC=C(C=C2)N)OC
InChI
InChI=1S/C16H19NO2/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h5-11H,3-4,17H2,1-2H3
InChIKey
LIBKKCPPEBZEHD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
14256034
TTD ID
D0WK9Q

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.