NAV

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

Generic Name
2-Methoxy-6-{(E)-[(4-methylphenyl)imino]methyl}phenol
DrugBank Accession Number
DB13869
Background

TIMBD is an azaresveratrol analog.

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 241.29
Monoisotopic: 241.110278727
Chemical Formula
C15H15NO2
Synonyms
  • 2-Methoxy-6-[[(4-methylphenyl)imino]methyl]phenol
  • TIMBD
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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

Adverse Effects
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Toxicity

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

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
20772-64-9
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

References

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

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0190000000-d98e9cc267c019e11fa4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0390000000-3744bfea0534448bea48
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-060c-0930000000-696658508efd1bbad54b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ab9-0940000000-64272ff4a95953040046
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fbc-9710000000-0caab752c6524bfdd4a4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-05nf-3910000000-65473142e086820ece74
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-162.51656
predicted
DeepCCS 1.0 (2019)
[M+H]+164.87456
predicted
DeepCCS 1.0 (2019)
[M+Na]+170.9677
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Estrogen receptor beta
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. [Article]
Details2. Estrogen receptor alpha
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. [Article]

Drug created at July 07, 2017 16:30 / Updated at June 12, 2020 16:53