Details of the Drug

General Information of Drug (ID: DMNUWK2)

Drug Name

4-(3,4,5-Trimethoxyphenethyl)aniline

Synonyms

CHEMBL86928; 4-(3,4,5-Trimethoxyphenethyl)aniline; 110997-90-5; Benzenamine, 4-[2-(3,4,5-trimethoxyphenyl)ethyl]-; 4-[2-(3,4,5-Trimethoxy-phenyl)-ethyl]-phenylamine; 4-[2-(3,4,5-Trimethoxyphenyl)Ethyl]Aniline; NSC631359; ACMC-20mdvn; AC1L7PCU; AC1Q56FF; SCHEMBL6483085; CTK0G1952; DTXSID30327095; BPIQFCQFIYIISU-UHFFFAOYSA-N; ZINC1622338; BDBM50322061; 4'-Amino-3,4,5-trimethoxybibenzyl; AKOS030581735; NSC-631359; NCI60_010236; 4-[2-(3,5-Trimethoxyphenyl)Ethyl]Aniline; 4-[2-(3,4,5-trimethoxy-phenyl)ethyl]-phenylamine

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

287.35

Logarithm of the Partition Coefficient (xlogp)

3

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C17H21NO3
IUPAC Name: 4-[2-(3,4,5-trimethoxyphenyl)ethyl]aniline
Canonical SMILES: COC1=CC(=CC(=C1OC)OC)CCC2=CC=C(C=C2)N
InChI: InChI=1S/C17H21NO3/c1-19-15-10-13(11-16(20-2)17(15)21-3)5-4-12-6-8-14(18)9-7-12/h6-11H,4-5,18H2,1-3H3
InChIKey: BPIQFCQFIYIISU-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 364705
CAS Number: 110997-90-5
TTD ID: D04HVL

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]

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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.