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]
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
ChEBI ID
CHEMBL86928
CAS Number
110997-90-5
TTD ID
D04HVL
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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.