3-({[(1Z)-(2-methoxyphenyl)methylidene]amino}oxy)propanoic acid

Identification

Name
3-({[(1Z)-(2-methoxyphenyl)methylidene]amino}oxy)propanoic acid
Accession Number
DB07282
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 223.2252
Monoisotopic: 223.084457909
Chemical Formula
C11H13NO4
Synonyms
Not Available

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
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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
Learn about our commercial Adverse Effects data.
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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

Products

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

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
PubChem Compound
44129627
PubChem Substance
99443753
ChemSpider
26325972
ZINC
ZINC000064426426
PDBe Ligand
8BD
PDB Entries
3gs7

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 Solubility0.256 mg/mLALOGPS
logP1.52ALOGPS
logP1.31ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)3.73ChemAxon
pKa (Strongest Basic)2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area68.12 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity58.19 m3·mol-1ChemAxon
Polarizability22.81 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9735
Blood Brain Barrier+0.7163
Caco-2 permeable-0.511
P-glycoprotein substrateNon-substrate0.6189
P-glycoprotein inhibitor INon-inhibitor0.6123
P-glycoprotein inhibitor IINon-inhibitor0.9482
Renal organic cation transporterNon-inhibitor0.6671
CYP450 2C9 substrateNon-substrate0.7639
CYP450 2D6 substrateNon-substrate0.7991
CYP450 3A4 substrateSubstrate0.5149
CYP450 1A2 substrateNon-inhibitor0.5795
CYP450 2C9 inhibitorNon-inhibitor0.7956
CYP450 2D6 inhibitorNon-inhibitor0.9066
CYP450 2C19 inhibitorNon-inhibitor0.755
CYP450 3A4 inhibitorNon-inhibitor0.7619
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9185
Ames testNon AMES toxic0.598
CarcinogenicityNon-carcinogens0.8568
BiodegradationReady biodegradable0.9698
Rat acute toxicity2.2772 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8146
hERG inhibition (predictor II)Non-inhibitor0.9183
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Carriers

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
  1. 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. [PubMed:10592235]

Drug created on September 15, 2010 15:20 / Updated on June 12, 2020 10:52

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