3-[({(1E)-[2-(trifluoromethyl)phenyl]methylidene}amino)oxy]propanoic acid
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Identification
- Generic Name
- 3-[({(1E)-[2-(trifluoromethyl)phenyl]methylidene}amino)oxy]propanoic acid
- DrugBank Accession Number
- DB06885
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 261.1972
Monoisotopic: 261.061277806 - Chemical Formula
- C11H10F3NO3
- 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 trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Trifluoromethylbenzenes
- Direct Parent
- Trifluoromethylbenzenes
- Alternative Parents
- Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organonitrogen compounds / Organofluorides / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds / Alkyl fluorides
- Substituents
- Alkyl fluoride / Alkyl halide / Aromatic homomonocyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic nitrogen compound / Organic oxide
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- NBNFAYOWJREHBN-VIZOYTHASA-N
- InChI
- InChI=1S/C11H10F3NO3/c12-11(13,14)9-4-2-1-3-8(9)7-15-18-6-5-10(16)17/h1-4,7H,5-6H2,(H,16,17)/b15-7+
- IUPAC Name
- 3-{[(E)-{[2-(trifluoromethyl)phenyl]methylidene}amino]oxy}propanoic acid
- SMILES
- OC(=O)CCO\N=C\C1=C(C=CC=C1)C(F)(F)F
References
- General References
- Not Available
- External Links
- PubChem Compound
- 10400412
- PubChem Substance
- 99443356
- ChemSpider
- 8575850
- ZINC
- ZINC000038777905
- PDBe Ligand
- 1BD
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 0.0791 mg/mL ALOGPS logP 2.57 ALOGPS logP 2.56 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 3.87 Chemaxon pKa (Strongest Basic) 2.07 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 58.89 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 57.7 m3·mol-1 Chemaxon Polarizability 22.49 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 + 1.0 Blood Brain Barrier + 0.9807 Caco-2 permeable + 0.506 P-glycoprotein substrate Non-substrate 0.7221 P-glycoprotein inhibitor I Non-inhibitor 0.6344 P-glycoprotein inhibitor II Non-inhibitor 0.9572 Renal organic cation transporter Non-inhibitor 0.7532 CYP450 2C9 substrate Non-substrate 0.8519 CYP450 2D6 substrate Non-substrate 0.8032 CYP450 3A4 substrate Non-substrate 0.6191 CYP450 1A2 substrate Non-inhibitor 0.5408 CYP450 2C9 inhibitor Non-inhibitor 0.7615 CYP450 2D6 inhibitor Non-inhibitor 0.8918 CYP450 2C19 inhibitor Non-inhibitor 0.643 CYP450 3A4 inhibitor Non-inhibitor 0.912 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9343 Ames test Non AMES toxic 0.5679 Carcinogenicity Non-carcinogens 0.7086 Biodegradation Not ready biodegradable 0.8018 Rat acute toxicity 2.7297 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9701 hERG inhibition (predictor II) Non-inhibitor 0.8566
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00di-9760000000-00048347a093d95e10ed Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03kc-0790000000-150674d83d2bf62e7fd1 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-1920000000-c6910f7aeee7f3f3cecd Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-05fr-6900000000-f8bd0ce87378e1527fb4 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-006t-0900000000-615ea05a412350dca2a7 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0uk9-2900000000-2a3f3d47c8409b25e67a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0900000000-9ba6f7e9e64a6fa9f85d 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]- 154.80133 predictedDeepCCS 1.0 (2019) [M+H]+ 157.15935 predictedDeepCCS 1.0 (2019) [M+Na]+ 163.46101 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 21:17 / Updated at June 12, 2020 16:52