Identification
- Generic Name
- (2S)-3-[(9H-fluoren-9-ylideneamino)oxy]-2-methylpropanoic acid
- DrugBank Accession Number
- DB07201
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (2S)-3-[(9H-fluoren-9-ylideneamino)oxy]-2-methylpropanoic acid (DB07201)
- Weight
- Average: 281.3059
Monoisotopic: 281.105193351 - Chemical Formula
- C17H15NO3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- 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.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 fluorenes. These are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Fluorenes
- Sub Class
- Not Available
- Direct Parent
- Fluorenes
- Alternative Parents
- Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aromatic homopolycyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Fluorene / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic nitrogen compound / Organic oxide / Organic oxygen compound
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ZHFDVDMCVXUGGF-NSHDSACASA-N
- InChI
- InChI=1S/C17H15NO3/c1-11(17(19)20)10-21-18-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11H,10H2,1H3,(H,19,20)/t11-/m0/s1
- IUPAC Name
- (2S)-3-{[(9H-fluoren-9-ylidene)amino]oxy}-2-methylpropanoic acid
- SMILES
- [H][C@](C)(CON=C1C2=C(C=CC=C2)C2=C1C=CC=C2)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 46937059
- PubChem Substance
- 99443672
- ChemSpider
- 25057678
- ZINC
- ZINC000053682981
- PDBe Ligand
- 6BD
- PDB Entries
- 3gs0 / 4tqi
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 0.0145 mg/mL ALOGPS logP 3 ALOGPS logP 3.42 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 4.25 Chemaxon pKa (Strongest Basic) 3.39 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 4 Chemaxon Refractivity 79.37 m3·mol-1 Chemaxon Polarizability 30.33 Å3 Chemaxon Number of Rings 3 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 + 0.9753 Caco-2 permeable + 0.5 P-glycoprotein substrate Non-substrate 0.6466 P-glycoprotein inhibitor I Non-inhibitor 0.7486 P-glycoprotein inhibitor II Non-inhibitor 0.7298 Renal organic cation transporter Non-inhibitor 0.7032 CYP450 2C9 substrate Non-substrate 0.71 CYP450 2D6 substrate Non-substrate 0.8126 CYP450 3A4 substrate Non-substrate 0.5713 CYP450 1A2 substrate Inhibitor 0.8012 CYP450 2C9 inhibitor Inhibitor 0.6887 CYP450 2D6 inhibitor Non-inhibitor 0.9016 CYP450 2C19 inhibitor Inhibitor 0.5842 CYP450 3A4 inhibitor Non-inhibitor 0.8724 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8082 Ames test AMES toxic 0.5532 Carcinogenicity Non-carcinogens 0.6454 Biodegradation Not ready biodegradable 0.5376 Rat acute toxicity 2.3717 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9871 hERG inhibition (predictor II) Non-inhibitor 0.9197
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not 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
- 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 21:19 / Updated at June 12, 2020 16:52