2-Methoxy-6-{(E)-[(4-methylphenyl)imino]methyl}phenol
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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
- Weight
- Average: 241.29
Monoisotopic: 241.110278727 - Chemical Formula
- C15H15NO2
- Synonyms
- 2-Methoxy-6-[[(4-methylphenyl)imino]methyl]phenol
- TIMBD
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UEstrogen receptor beta Not Available Humans UEstrogen receptor alpha Not Available Humans - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- PubChem Compound
- 5476587
- PubChem Substance
- 347829322
- ChemSpider
- 10846266
- ZINC
- ZINC000004793359
Clinical Trials
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
Property Value Source Water Solubility 0.0101 mg/mL ALOGPS logP 3.4 ALOGPS logP 3.9 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 9.34 Chemaxon pKa (Strongest Basic) 2.14 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 41.82 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 74.87 m3·mol-1 Chemaxon Polarizability 27.13 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0190000000-d98e9cc267c019e11fa4 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0390000000-3744bfea0534448bea48 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-060c-0930000000-696658508efd1bbad54b Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0ab9-0940000000-64272ff4a95953040046 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0fbc-9710000000-0caab752c6524bfdd4a4 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-05nf-3910000000-65473142e086820ece74 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 162.51656 predictedDeepCCS 1.0 (2019) [M+H]+ 164.87456 predictedDeepCCS 1.0 (2019) [M+Na]+ 170.9677 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsEstrogen 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
- 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]
2. DetailsEstrogen 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
- 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