Identification
- Generic Name
- 3-Fluoro-L-tyrosine
- DrugBank Accession Number
- DB04436
- Background
3-Fluoro-L-tyrosine is a solid. This compound belongs to the phenylpropanoic acids. These are compounds whose structure contain a benzene ring conjugated to a propanoic acid. 3-Fluoro-L-tyrosine targets the protein superoxide dismutase [mn], mitochondrial.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 3-Fluoro-L-tyrosine (DB04436)
- Weight
- Average: 199.179
Monoisotopic: 199.064471396 - Chemical Formula
- C9H10FNO3
- Synonyms
- 3-fluoro-L-tyrosine
- L-m-Fluorotyrosine
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
Target Actions Organism USuperoxide dismutase [Mn], mitochondrial 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.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 tyrosine and derivatives. These are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Tyrosine and derivatives
- Alternative Parents
- Phenylalanine and derivatives / Phenylpropanoic acids / Amphetamines and derivatives / L-alpha-amino acids / O-fluorophenols / 1-hydroxy-2-unsubstituted benzenoids / Aralkylamines / Fluorobenzenes / Aryl fluorides / Amino acids show 8 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 2-fluorophenol / 2-halophenol / 3-phenylpropanoic-acid / Alpha-amino acid / Amine / Amino acid / Amphetamine or derivatives / Aralkylamine / Aromatic homomonocyclic compound show 24 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- non-proteinogenic L-alpha-amino acid, L-tyrosine derivative, 3-fluorotyrosine (CHEBI:46534)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 174NRG3M2X
- CAS number
- 7423-96-3
- InChI Key
- VIIAUOZUUGXERI-ZETCQYMHSA-N
- InChI
- InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
- IUPAC Name
- (2S)-2-amino-3-(3-fluoro-4-hydroxyphenyl)propanoic acid
- SMILES
- N[C@@H](CC1=CC(F)=C(O)C=C1)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 643330
- PubChem Substance
- 46507213
- ChemSpider
- 558483
- ChEBI
- 46534
- ChEMBL
- CHEMBL1236909
- ZINC
- ZINC000000119457
- PDBe Ligand
- YOF
- PDB Entries
- 1rrx / 1xdc / 1xil / 3fyg / 4qzs / 5yak / 6mpd / 6og8 / 6q1b / 7kqs … show 2 more
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) 280 dec °C PhysProp - Predicted Properties
Property Value Source Water Solubility 2.19 mg/mL ALOGPS logP -2 ALOGPS logP -1.3 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) 1.57 Chemaxon pKa (Strongest Basic) 9.48 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 83.55 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 47.31 m3·mol-1 Chemaxon Polarizability 18.28 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9828 Blood Brain Barrier - 0.6699 Caco-2 permeable - 0.5418 P-glycoprotein substrate Non-substrate 0.6407 P-glycoprotein inhibitor I Non-inhibitor 0.9714 P-glycoprotein inhibitor II Non-inhibitor 0.996 Renal organic cation transporter Non-inhibitor 0.9226 CYP450 2C9 substrate Non-substrate 0.8689 CYP450 2D6 substrate Non-substrate 0.8561 CYP450 3A4 substrate Non-substrate 0.7527 CYP450 1A2 substrate Non-inhibitor 0.9465 CYP450 2C9 inhibitor Non-inhibitor 0.9321 CYP450 2D6 inhibitor Non-inhibitor 0.9318 CYP450 2C19 inhibitor Non-inhibitor 0.9363 CYP450 3A4 inhibitor Non-inhibitor 0.898 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9521 Ames test Non AMES toxic 0.8189 Carcinogenicity Non-carcinogens 0.894 Biodegradation Not ready biodegradable 0.9307 Rat acute toxicity 2.6177 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9751 hERG inhibition (predictor II) Non-inhibitor 0.9244
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
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Superoxide dismutase activity
- Specific Function
- Destroys superoxide anion radicals which are normally produced within the cells and which are toxic to biological systems.
- Gene Name
- SOD2
- Uniprot ID
- P04179
- Uniprot Name
- Superoxide dismutase [Mn], mitochondrial
- Molecular Weight
- 24721.955 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52