3-Tyrosine

Identification

Name
3-Tyrosine
Accession Number
DB03552
Description
Not Available
Type
Small Molecule
Groups
Experimental
Purchasing individual compounds or compound libraries for your research?
Learn More
Structure
Thumb
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
Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
Learn More
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UTyrosine 3-monooxygenaseNot AvailableHumans
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.
Learn More
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

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)

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[[email protected]@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
Human Metabolome Database
HMDB0059720
PubChem Compound
6950578
PubChem Substance
46507251
ChemSpider
5323512
ChEBI
44303
ZINC
ZINC000000392006
PDBe Ligand
MTY
PDB Entries
1biq / 1q7o / 2toh / 3hfv / 3hfz

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
PropertyValueSource
melting point (°C)268 °CPhysProp
Predicted Properties
PropertyValueSource
Water Solubility5.13 mg/mLALOGPS
logP-2.3ALOGPS
logP-1.5ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)2ChemAxon
pKa (Strongest Basic)9.14ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area83.55 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity47.1 m3·mol-1ChemAxon
Polarizability18.13 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9669
Blood Brain Barrier-0.8307
Caco-2 permeable-0.704
P-glycoprotein substrateNon-substrate0.6139
P-glycoprotein inhibitor INon-inhibitor0.9942
P-glycoprotein inhibitor IINon-inhibitor0.9916
Renal organic cation transporterNon-inhibitor0.9006
CYP450 2C9 substrateNon-substrate0.8211
CYP450 2D6 substrateNon-substrate0.8057
CYP450 3A4 substrateNon-substrate0.7521
CYP450 1A2 substrateNon-inhibitor0.9656
CYP450 2C9 inhibitorNon-inhibitor0.9805
CYP450 2D6 inhibitorNon-inhibitor0.9678
CYP450 2C19 inhibitorNon-inhibitor0.9214
CYP450 3A4 inhibitorNon-inhibitor0.9213
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9697
Ames testNon AMES toxic0.8421
CarcinogenicityNon-carcinogens0.9183
BiodegradationReady biodegradable0.7052
Rat acute toxicity2.3005 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9713
hERG inhibition (predictor II)Non-inhibitor0.9643
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
GC-MS Spectrum - GC-MS (2 TMS)GC-MSsplash10-0a4j-3940000000-1f2530cb7cb335d32e40
GC-MS Spectrum - GC-MS (3 TMS)GC-MSsplash10-014i-1890000000-b3a4950b74f78e8b1f1d
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
GC-MS Spectrum - GC-MSGC-MSsplash10-0a4j-3940000000-1f2530cb7cb335d32e40
GC-MS Spectrum - GC-MSGC-MSsplash10-014i-1890000000-b3a4950b74f78e8b1f1d
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

Targets

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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. 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. [PubMed:17016423]
  3. 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 June 13, 2005 07:24 / Updated on June 12, 2020 10:52

Logo pink
Are you a
new drug developer?
Contact us to learn more about our customized products and solutions.
Logo pink
Stay in the know!
As part of our commitment to providing the most up-to-date drug information, we will be releasing #DrugBankUpdates with our newly added curated drug pages.
#DrugBankUpdates