Details of the Drug

General Information of Drug (ID: DMBI7MS)

Drug Name

4-(3,4-Dimethoxyphenethyl)aniline

Synonyms

4-(3,4-Dimethoxyphenethyl)aniline; CHEMBL1171680; SCHEMBL6481605; MEJNYOQOZUXCOG-UHFFFAOYSA-N; ZINC34258590; BDBM50322060; 4-[2-[3,4-dimethoxyphenyl)ethyl]aniline; 4[2-(3,4-dimethoxyphenyl)ethyl]benzenamine; 4-[2-(3,4-dimethoxyphenyl)ethyl]benzenamine; 4-[2-(3,4-dimethoxyphenyl)ethyl]phenylamine; 4-[2-(3,4-Dimethoxy-phenyl)ethyl]-phenylamine; 4-[2-(3,4-dimethoxy-phenyl)-ethyl]phenylamine

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

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-(3,4-dimethoxyphenyl)ethyl]aniline
Canonical SMILES: COC1=C(C=C(C=C1)CCC2=CC=C(C=C2)N)OC
InChI: InChI=1S/C16H19NO2/c1-18-15-10-7-13(11-16(15)19-2)4-3-12-5-8-14(17)9-6-12/h5-11H,3-4,17H2,1-2H3
InChIKey: MEJNYOQOZUXCOG-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 14256024
TTD ID: D0O6ZM

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)

MIA Detail

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.