NAV

3-Amino-6-Hydroxy-Tyrosine

Identification

Generic Name
3-Amino-6-Hydroxy-Tyrosine
DrugBank Accession Number
DB02928
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 212.2026
Monoisotopic: 212.079706882
Chemical Formula
C9H12N2O4
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UPrimary amine oxidaseNot AvailableEscherichia coli (strain K12)
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
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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 / p-Aminophenols / o-Aminophenols / Resorcinols / Aniline and substituted anilines / 1-hydroxy-2-unsubstituted benzenoids / Aralkylamines
show 8 more
Substituents
1-hydroxy-2-unsubstituted benzenoid / 3-phenylpropanoic-acid / Alpha-amino acid / Amine / Amino acid / Aminophenol / Amphetamine or derivatives / Aniline or substituted anilines / Aralkylamine / Aromatic homomonocyclic compound
show 21 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
OIXIYIGKZVEKPI-LURJTMIESA-N
InChI
InChI=1S/C9H12N2O4/c10-5-1-4(2-6(11)9(14)15)7(12)3-8(5)13/h1,3,6,12-13H,2,10-11H2,(H,14,15)/t6-/m0/s1
IUPAC Name
(2S)-2-amino-3-(5-amino-2,4-dihydroxyphenyl)propanoic acid
SMILES
N[C@@H](CC1=CC(N)=C(O)C=C1O)C(O)=O

References

General References
Not Available
PubChem Compound
17754207
PubChem Substance
46507133
ChemSpider
16744241
PDBe Ligand
TYQ
PDB Entries
1d6u / 1d6y / 3x3x / 3x3y / 3x3z / 4ev2 / 4ev5 / 5zou / 5zow / 5zox …
show 31 more

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
Not Available
Predicted Properties
PropertyValueSource
Water Solubility3.21 mg/mLALOGPS
logP-2.6ALOGPS
logP-2.7Chemaxon
logS-1.8ALOGPS
pKa (Strongest Acidic)0.99Chemaxon
pKa (Strongest Basic)9.05Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area129.8 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity53.78 m3·mol-1Chemaxon
Polarizability20.41 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.5186
Blood Brain Barrier-0.8695
Caco-2 permeable-0.8658
P-glycoprotein substrateNon-substrate0.5717
P-glycoprotein inhibitor INon-inhibitor0.9899
P-glycoprotein inhibitor IINon-inhibitor0.988
Renal organic cation transporterNon-inhibitor0.9408
CYP450 2C9 substrateNon-substrate0.7978
CYP450 2D6 substrateNon-substrate0.8702
CYP450 3A4 substrateNon-substrate0.7424
CYP450 1A2 substrateNon-inhibitor0.8595
CYP450 2C9 inhibitorNon-inhibitor0.921
CYP450 2D6 inhibitorNon-inhibitor0.9196
CYP450 2C19 inhibitorNon-inhibitor0.8218
CYP450 3A4 inhibitorNon-inhibitor0.8337
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9426
Ames testNon AMES toxic0.7522
CarcinogenicityNon-carcinogens0.8989
BiodegradationReady biodegradable0.5689
Rat acute toxicity1.8548 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9751
hERG inhibition (predictor II)Non-inhibitor0.9753
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
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-014r-3900000000-8341c2f51a2160d7ef43
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0jbi-3930000000-339770030c41cf30db37
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03xr-0950000000-45586cf5e505f022da6a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0900000000-b1b1eacc786cfd2f15b9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0079-2900000000-0df88991fe9eb080ed01
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01bm-9600000000-89c849028ad7722753f8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00xu-9500000000-a336dfbacd36b8531c2a
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-152.4810065
predicted
DarkChem Lite v0.1.0
[M-H]-145.25627
predicted
DeepCCS 1.0 (2019)
[M+H]+151.5871065
predicted
DarkChem Lite v0.1.0
[M+H]+147.65184
predicted
DeepCCS 1.0 (2019)
[M+Na]+150.9368065
predicted
DarkChem Lite v0.1.0
[M+Na]+153.6542
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Primary amine oxidase
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Tryptamine:oxygen oxidoreductase (deaminating) activity
Specific Function
The enzyme prefers aromatic over aliphatic amines.
Gene Name
tynA
Uniprot ID
P46883
Uniprot Name
Primary amine oxidase
Molecular Weight
84378.17 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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52