Identification
- Generic Name
- 6-hydroxydopa quinone
- DrugBank Accession Number
- DB04334
- Background
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
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Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!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.
Drug Interaction Integrate drug-drug
interactions in your softwareMazindol The risk or severity of adverse effects can be increased when Mazindol is combined with 6-hydroxydopa quinone. Vasopressin Vasopressin may increase the hypertensive activities of 6-hydroxydopa quinone. - 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)
- Affected organisms
- Not Available
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 54 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 splash10-0006-6900000000-a36a7b60cca65ffb345b Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0910000000-04ff17c8ccaafcd73244 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0900000000-d51a7a1993e67f693940 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0900000000-30d313ad421d99f8d54a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-2900000000-d2cca3919066eabe75b9 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00ri-9600000000-bcca0de0308937333556 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014v-7900000000-20cc54639cf4719988c6 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 144.11525 predictedDeepCCS 1.0 (2019) [M+H]+ 146.51083 predictedDeepCCS 1.0 (2019) [M+Na]+ 152.47293 predictedDeepCCS 1.0 (2019)
Targets
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- 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. [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]
- 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
- 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52