6-hydroxydopa quinone
Identification
- Name
- 6-hydroxydopa quinone
- Accession Number
- DB04334
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 6-hydroxydopa quinone (DB04334)
- Weight
- Average: 211.1715
Monoisotopic: 211.048072403 - Chemical Formula
- C9H9NO5
- Synonyms
- (S)-α-amino-4-hydroxy-3,6-dioxo-1,4-cyclohexadiene-1-propanoic acid
- 6-Hydroxyphenylalanine-3,4-dione
- L-topaquinone
- Topa quinone
- Topaquinone
Pharmacology
- Indication
- Not Available
- Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
Learn More- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UMembrane primary amine oxidase Not Available Humans UPrimary amine oxidase Not Available Escherichia coli (strain K12) UPhenylethylamine oxidase Not Available Arthrobacter globiformis - 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.
Drug Interaction Unlock Additional DataMazindol The risk or severity of adverse effects can be increased when Mazindol is combined with 6-hydroxydopa quinone. Additional Data Available- Extended DescriptionExtended DescriptionAvailable for Purchase
Extended description of the mechanism of action and particular properties of each drug interaction.
Learn more - SeveritySeverityAvailable for Purchase
A severity rating for each drug interaction, from minor to major.
Learn more - Evidence LevelEvidence LevelAvailable for Purchase
A rating for the strength of the evidence supporting each drug interaction.
Learn more - ActionActionAvailable for Purchase
An effect category for each drug interaction. Know how this interaction affects the subject drug.
Learn more
- Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- L-alpha-amino acids
- Alternative Parents
- P-benzoquinones / Vinylogous acids / Amino acids / Monocarboxylic acids and derivatives / Enols / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives
- Substituents
- Aliphatic homomonocyclic compound / Amine / Amino acid / Carbonyl group / Carboxylic acid / Cyclic ketone / Enol / Hydrocarbon derivative / Ketone / L-alpha-amino acid
- Molecular Framework
- Aliphatic homomonocyclic compounds
- External Descriptors
- non-proteinogenic L-alpha-amino acid, topaquinone (CHEBI:36076)
Chemical Identifiers
- UNII
- PAG3GKA51Y
- CAS number
- 64192-68-3
- InChI Key
- AGMJSPIGDFKRRO-YFKPBYRVSA-N
- InChI
- InChI=1S/C9H9NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,13H,1,10H2,(H,14,15)/t5-/m0/s1
- IUPAC Name
- (2S)-2-amino-3-(4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)propanoic acid
- SMILES
- N[C@@H](CC1=CC(=O)C(O)=CC1=O)C(O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1a2v / 1av4 / 1avl / 1dyu / 1iqx / 1iqy / 1iu7 / 1ivw / 1ivx / 1jrq … show 51 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
- Not Available
- Predicted Properties
Property Value Source Water Solubility 2.01 mg/mL ALOGPS logP -2 ALOGPS logP -2.8 ChemAxon logS -2 ALOGPS pKa (Strongest Acidic) 1.73 ChemAxon pKa (Strongest Basic) 9.03 ChemAxon Physiological Charge -1 ChemAxon Hydrogen Acceptor Count 6 ChemAxon Hydrogen Donor Count 3 ChemAxon Polar Surface Area 117.69 Å2 ChemAxon Rotatable Bond Count 3 ChemAxon Refractivity 51.37 m3·mol-1 ChemAxon Polarizability 19.03 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 + 0.9061 Blood Brain Barrier - 0.9277 Caco-2 permeable - 0.7825 P-glycoprotein substrate Non-substrate 0.5775 P-glycoprotein inhibitor I Non-inhibitor 0.9227 P-glycoprotein inhibitor II Non-inhibitor 0.9701 Renal organic cation transporter Non-inhibitor 0.9199 CYP450 2C9 substrate Non-substrate 0.903 CYP450 2D6 substrate Non-substrate 0.8728 CYP450 3A4 substrate Non-substrate 0.6898 CYP450 1A2 substrate Non-inhibitor 0.9402 CYP450 2C9 inhibitor Non-inhibitor 0.9502 CYP450 2D6 inhibitor Non-inhibitor 0.9228 CYP450 2C19 inhibitor Non-inhibitor 0.9435 CYP450 3A4 inhibitor Non-inhibitor 0.942 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9866 Ames test Non AMES toxic 0.7644 Carcinogenicity Non-carcinogens 0.9343 Biodegradation Ready biodegradable 0.7104 Rat acute toxicity 1.9074 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9749 hERG inhibition (predictor II) Non-inhibitor 0.9821
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
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Tryptamine:oxygen oxidoreductase (deaminating) activity
- Specific Function
- Cell adhesion protein that participates in lymphocyte extravasation and recirculation by mediating the binding of lymphocytes to peripheral lymph node vascular endothelial cells in an L-selectin-in...
- Gene Name
- AOC3
- Uniprot ID
- Q16853
- Uniprot Name
- Membrane primary amine oxidase
- Molecular Weight
- 84621.27 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. [PubMed:17139284]
- 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]
- 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]
- 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
- 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]
- 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]
- Kind
- Protein
- Organism
- Arthrobacter globiformis
- Pharmacological action
- Unknown
- General Function
- Tryptamine:oxygen oxidoreductase (deaminating) activity
- Specific Function
- Not Available
- Gene Name
- Not Available
- Uniprot ID
- P46881
- Uniprot Name
- Phenylethylamine oxidase
- Molecular Weight
- 70645.405 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. [PubMed:17139284]
- 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]
Drug created on June 13, 2005 07:24 / Updated on June 12, 2020 10:52