Identification
- Generic Name
- 3-Tyrosine
- DrugBank Accession Number
- DB03552
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 3-Tyrosine (DB03552)
- Weight
- Average: 181.1885
Monoisotopic: 181.073893223 - Chemical Formula
- C9H11NO3
- Synonyms
- 3-(m-Hydroxyphenyl)alanine
- 3-Hydroxy-L-phenylalanine
- 3-Hydroxyphenylalanine
- L-m-Tyr
- L-m-Tyrosine
- L-mTyr
- m-L-Tyrosine
- m-tyrosine
- meta-tyrosine
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 UTyrosine 3-monooxygenase 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine 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
- Phenylalanine and derivatives
- Alternative Parents
- Phenylpropanoic acids / L-alpha-amino acids / Amphetamines and derivatives / Aralkylamines / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds show 4 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / 3-phenylpropanoic-acid / Alpha-amino acid / Amine / Amino acid / Amphetamine or derivatives / Aralkylamine / Aromatic homomonocyclic compound / Benzenoid show 16 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- phenols, non-proteinogenic L-alpha-amino acid, L-phenylalanine derivative, hydroxyphenylalanine (CHEBI:44303)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- D5YF57V4QW
- CAS number
- 587-33-7
- InChI Key
- JZKXXXDKRQWDET-QMMMGPOBSA-N
- InChI
- InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
- IUPAC Name
- (2S)-2-amino-3-(3-hydroxyphenyl)propanoic acid
- SMILES
- N[C@@H](CC1=CC=CC(O)=C1)C(O)=O
References
- Synthesis Reference
Franziska Wagner, Johannes Ermert, Heinrich Hubert Coenen, "METHOD FOR PRODUCING PRECURSORS FOR L-2- [18F] FLUOROPHENYLALANINE AND 6- [18F] FLUORO-L--META-TYROSINE AND THE ALPHA-METHYLATED DERIVATIVES THEREOF, PRECURSOR, AND METHOD FOR PRODUCING L-2- [18F] FLUOROPHENYLALANINE AND 6- [18F] FLUORO-L-META-TYROSINE AND THE ALPHA-METHYLATED DERIVATIVES FROM THE PRECURSOR." U.S. Patent US20100256389, issued October 07, 2010.
US20100256389- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0059720
- PubChem Compound
- 6950578
- PubChem Substance
- 46507251
- ChemSpider
- 5323512
- BindingDB
- 50463214
- ChEBI
- 44303
- ChEMBL
- CHEMBL1232501
- ZINC
- ZINC000000392006
- PDBe Ligand
- MTY
- PDB Entries
- 1biq / 1q7o / 2toh / 3hfv / 3hfz
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) 268 °C PhysProp - Predicted Properties
Property Value Source Water Solubility 5.13 mg/mL ALOGPS logP -2.3 ALOGPS logP -1.5 Chemaxon logS -1.6 ALOGPS pKa (Strongest Acidic) 2 Chemaxon pKa (Strongest Basic) 9.14 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 47.1 m3·mol-1 Chemaxon Polarizability 18.06 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 + 0.9669 Blood Brain Barrier - 0.8307 Caco-2 permeable - 0.704 P-glycoprotein substrate Non-substrate 0.6139 P-glycoprotein inhibitor I Non-inhibitor 0.9942 P-glycoprotein inhibitor II Non-inhibitor 0.9916 Renal organic cation transporter Non-inhibitor 0.9006 CYP450 2C9 substrate Non-substrate 0.8211 CYP450 2D6 substrate Non-substrate 0.8057 CYP450 3A4 substrate Non-substrate 0.7521 CYP450 1A2 substrate Non-inhibitor 0.9656 CYP450 2C9 inhibitor Non-inhibitor 0.9805 CYP450 2D6 inhibitor Non-inhibitor 0.9678 CYP450 2C19 inhibitor Non-inhibitor 0.9214 CYP450 3A4 inhibitor Non-inhibitor 0.9213 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9697 Ames test Non AMES toxic 0.8421 Carcinogenicity Non-carcinogens 0.9183 Biodegradation Ready biodegradable 0.7052 Rat acute toxicity 2.3005 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9713 hERG inhibition (predictor II) Non-inhibitor 0.9643
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key GC-MS Spectrum - GC-MS (2 TMS) GC-MS splash10-0a4j-3940000000-1f2530cb7cb335d32e40 GC-MS Spectrum - GC-MS (3 TMS) GC-MS splash10-014i-1890000000-b3a4950b74f78e8b1f1d Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available GC-MS Spectrum - GC-MS GC-MS splash10-0a4j-3940000000-1f2530cb7cb335d32e40 GC-MS Spectrum - GC-MS GC-MS splash10-014i-1890000000-b3a4950b74f78e8b1f1d 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
- Tyrosine 3-monooxygenase activity
- Specific Function
- Plays an important role in the physiology of adrenergic neurons.
- Gene Name
- TH
- Uniprot ID
- P07101
- Uniprot Name
- Tyrosine 3-monooxygenase
- Molecular Weight
- 58599.545 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 December 11, 2021 01:26