3-({[(1Z)-(2-methoxyphenyl)methylidene]amino}oxy)propanoic acid
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Identification
- Generic Name
- 3-({[(1Z)-(2-methoxyphenyl)methylidene]amino}oxy)propanoic acid
- DrugBank Accession Number
- DB07282
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 223.2252
Monoisotopic: 223.084457909 - Chemical Formula
- C11H13NO4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Phenol ethers
- Sub Class
- Anisoles
- Direct Parent
- Anisoles
- Alternative Parents
- Phenoxy compounds / Methoxybenzenes / Alkyl aryl ethers / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Alkyl aryl ether / Anisole / Aromatic homomonocyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Ether / Hydrocarbon derivative / Methoxybenzene / Monocarboxylic acid or derivatives
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- HNYXMVDBRIIJGT-WQLSENKSSA-N
- InChI
- InChI=1S/C11H13NO4/c1-15-10-5-3-2-4-9(10)8-12-16-7-6-11(13)14/h2-5,8H,6-7H2,1H3,(H,13,14)/b12-8-
- IUPAC Name
- 3-{[(Z)-[(2-methoxyphenyl)methylidene]amino]oxy}propanoic acid
- SMILES
- COC1=CC=CC=C1\C=N/OCCC(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 44129627
- PubChem Substance
- 99443753
- ChemSpider
- 26325972
- ZINC
- ZINC000064426426
- PDBe Ligand
- 8BD
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 0.256 mg/mL ALOGPS logP 1.52 ALOGPS logP 1.31 Chemaxon logS -2.9 ALOGPS pKa (Strongest Acidic) 3.73 Chemaxon pKa (Strongest Basic) 2.8 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 68.12 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 58.19 m3·mol-1 Chemaxon Polarizability 22.81 Å3 Chemaxon Number of Rings 1 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
Property Value Probability Human Intestinal Absorption + 0.9735 Blood Brain Barrier + 0.7163 Caco-2 permeable - 0.511 P-glycoprotein substrate Non-substrate 0.6189 P-glycoprotein inhibitor I Non-inhibitor 0.6123 P-glycoprotein inhibitor II Non-inhibitor 0.9482 Renal organic cation transporter Non-inhibitor 0.6671 CYP450 2C9 substrate Non-substrate 0.7639 CYP450 2D6 substrate Non-substrate 0.7991 CYP450 3A4 substrate Substrate 0.5149 CYP450 1A2 substrate Non-inhibitor 0.5795 CYP450 2C9 inhibitor Non-inhibitor 0.7956 CYP450 2D6 inhibitor Non-inhibitor 0.9066 CYP450 2C19 inhibitor Non-inhibitor 0.755 CYP450 3A4 inhibitor Non-inhibitor 0.7619 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9185 Ames test Non AMES toxic 0.598 Carcinogenicity Non-carcinogens 0.8568 Biodegradation Ready biodegradable 0.9698 Rat acute toxicity 2.2772 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8146 hERG inhibition (predictor II) Non-inhibitor 0.9183
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00di-9820000000-00e7396fa97e1f292f88 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0fk9-0900000000-35273480dda5436fb583 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0ue9-2900000000-d05aee17e6ce649311ad Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-05ar-3900000000-cbc8b7ca9cfbb45ca78e Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0900000000-76639a81c4191025957b Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0900000000-f481fcca9d46ebfd4e81 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0ukc-5900000000-348f1cc62fe142ab82a7 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]- 144.41766 predictedDeepCCS 1.0 (2019) [M+H]+ 147.19356 predictedDeepCCS 1.0 (2019) [M+Na]+ 155.29167 predictedDeepCCS 1.0 (2019)
Carriers
1. DetailsTransthyretin
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Identical protein binding
- Specific Function
- Thyroid hormone-binding protein. Probably transports thyroxine from the bloodstream to the brain.
- Gene Name
- TTR
- Uniprot ID
- P02766
- Uniprot Name
- Transthyretin
- Molecular Weight
- 15886.88 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:20 / Updated at June 12, 2020 16:52