2-Methoxy-6-{(E)-[(4-methylphenyl)imino]methyl}phenol

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Name
2-Methoxy-6-{(E)-[(4-methylphenyl)imino]methyl}phenol
Accession Number
DB13869
Type
Small Molecule
Groups
Experimental
Description

TIMBD is an azaresveratrol analog.

Structure
Thumb
Synonyms
  • 2-Methoxy-6-[[(4-methylphenyl)imino]methyl]phenol
  • TIMBD
Categories
UNII
Not Available
CAS number
20772-64-9
Weight
Average: 241.29
Monoisotopic: 241.110278727
Chemical Formula
C15H15NO2
InChI Key
OYEREWRJWMPHMA-MHWRWJLKSA-N
InChI
InChI=1S/C15H15NO2/c1-11-6-8-13(9-7-11)16-10-12-4-3-5-14(18-2)15(12)17/h3-10,17H,1-2H3/b16-10+
IUPAC Name
2-methoxy-6-[(1E)-[(4-methylphenyl)imino]methyl]phenol
SMILES
COC1=C(O)C(\C=N\C2=CC=C(C)C=C2)=CC=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UEstrogen receptor betaNot AvailableHumans
UEstrogen receptor alphaNot AvailableHumans
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
5476587
PubChem Substance
347829322
ChemSpider
10846266
ZINC
ZINC000004793359

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0101 mg/mLALOGPS
logP3.4ALOGPS
logP3.9ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)9.34ChemAxon
pKa (Strongest Basic)2.14ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area41.82 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity74.87 m3·mol-1ChemAxon
Polarizability27.13 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available

Taxonomy

Classification
Not classified

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Nuclear hormone receptor. Binds estrogens with an affinity similar to that of ESR1, and activates expression of reporter genes containing estrogen response elements (ERE) in an estrogen-dependent m...
Gene Name
ESR2
Uniprot ID
Q92731
Uniprot Name
Estrogen receptor beta
Molecular Weight
59215.765 Da
References
  1. Ronghe A, Chatterjee A, Singh B, Dandawate P, Abdalla F, Bhat NK, Padhye S, Bhat HK: 4-(E)-{(p-tolylimino)-methylbenzene-1,2-diol}, 1 a novel resveratrol analog, differentially regulates estrogen receptors alpha and beta in breast cancer cells. Toxicol Appl Pharmacol. 2016 Jun 15;301:1-13. doi: 10.1016/j.taap.2016.03.003. Epub 2016 Mar 9. [PubMed:26970359]
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Nuclear hormone receptor. The steroid hormones and their receptors are involved in the regulation of eukaryotic gene expression and affect cellular proliferation and differentiation in target tissu...
Gene Name
ESR1
Uniprot ID
P03372
Uniprot Name
Estrogen receptor
Molecular Weight
66215.45 Da
References
  1. Ronghe A, Chatterjee A, Singh B, Dandawate P, Abdalla F, Bhat NK, Padhye S, Bhat HK: 4-(E)-{(p-tolylimino)-methylbenzene-1,2-diol}, 1 a novel resveratrol analog, differentially regulates estrogen receptors alpha and beta in breast cancer cells. Toxicol Appl Pharmacol. 2016 Jun 15;301:1-13. doi: 10.1016/j.taap.2016.03.003. Epub 2016 Mar 9. [PubMed:26970359]

Drug created on July 07, 2017 10:30 / Updated on June 12, 2020 10:53

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