Details of the Drug

General Information of Drug (ID: DMWNO4D)

Drug Name

3-Methoxyl-4'-amino-trans-stilbene

Synonyms

4-Amino-3'-methoxystilbene; CCRIS 6787; CHEMBL1173573; 4-(2-(3-Methoxyphenyl)ethenyl)benzenamine; Benzenamine, 4-(2-(3-methoxyphenyl)ethenyl)-; 154028-32-7; AC1O5THI; 3'-Methoxystilben-4-amine; SCHEMBL3365675; SCHEMBL3365670; KQIPLUOUWQXDOT-AATRIKPKSA-N; BDBM50322058; 3-Methoxyl-4''-amino-trans-stilbene; AKOS030582815; LS-28359; 4-[(E)-2-(3-methoxyphenyl)ethenyl]aniline

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)

225.28

Logarithm of the Partition Coefficient (xlogp)

3.7

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C15H15NO
IUPAC Name: 4-[(E)-2-(3-methoxyphenyl)ethenyl]aniline
Canonical SMILES: COC1=CC=CC(=C1)/C=C/C2=CC=C(C=C2)N
InChI: InChI=1S/C15H15NO/c1-17-15-4-2-3-13(11-15)6-5-12-7-9-14(16)10-8-12/h2-11H,16H2,1H3/b6-5+
InChIKey: KQIPLUOUWQXDOT-AATRIKPKSA-N

Cross-matching ID

PubChem CID: 6440384
CAS Number: 154028-32-7
TTD ID: D07UVN

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.