Identification
- Generic Name
- Domoic Acid
- DrugBank Accession Number
- DB02852
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Domoic Acid (DB02852)
- Weight
- Average: 311.3303
Monoisotopic: 311.136887409 - Chemical Formula
- C15H21NO6
- Synonyms
- (-)-domoic acid
- L-domoic acid
- External IDs
- NSC-288031
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 UGlutamate receptor ionotropic, kainate 2 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.
Drug Interaction Integrate drug-drug
interactions in your software1,2-Benzodiazepine The risk or severity of adverse effects can be increased when Domoic Acid is combined with 1,2-Benzodiazepine. Acetazolamide The risk or severity of adverse effects can be increased when Acetazolamide is combined with Domoic Acid. Acetophenazine The risk or severity of adverse effects can be increased when Acetophenazine is combined with Domoic Acid. Agomelatine The risk or severity of adverse effects can be increased when Domoic Acid is combined with Agomelatine. Alfentanil The risk or severity of adverse effects can be increased when Alfentanil is combined with Domoic Acid. Alimemazine The risk or severity of adverse effects can be increased when Alimemazine is combined with Domoic Acid. Almotriptan The risk or severity of adverse effects can be increased when Almotriptan is combined with Domoic Acid. Alosetron The risk or severity of adverse effects can be increased when Alosetron is combined with Domoic Acid. Alprazolam The risk or severity of adverse effects can be increased when Alprazolam is combined with Domoic Acid. Alverine The risk or severity of adverse effects can be increased when Alverine is combined with Domoic Acid. 
Identify potential medication risksEasily compare up to 40 drugs with our drug interaction checker.Get severity rating, description, and management advice.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 kainoids. These are non-proteigenous amino acids with a structure characterized by the presence of a pyrrolidine ring bearing two dicarboxylic acid groups.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Kainoids
- Alternative Parents
- Proline and derivatives / L-alpha-amino acids / Tricarboxylic acids and derivatives / Pyrrolidine carboxylic acids / Amino acids / Dialkylamines / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds / Organic oxides show 2 more
- Substituents
- Aliphatic heteromonocyclic compound / Alpha-amino acid / Alpha-amino acid or derivatives / Amine / Amino acid / Azacycle / Carbonyl group / Carboxylic acid / Hydrocarbon derivative / Kainoid skeleton show 15 more
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- non-proteinogenic L-alpha-amino acid, tricarboxylic acid, L-proline derivative, pyrrolidinecarboxylic acid (CHEBI:34727) / Kainoids (C13732)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- M02525818H
- CAS number
- 14277-97-5
- InChI Key
- VZFRNCSOCOPNDB-AOKDLOFSSA-N
- InChI
- InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3+,8-4-/t9-,10+,11-,13+/m1/s1
- IUPAC Name
- (2S,3S,4S)-4-[(2Z,4E,6R)-6-carboxy-6-methylhexa-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
- SMILES
- [H]\C(\C(\[H])=C(\C)[C@@]1([H])CN[C@]([H])(C(O)=O)[C@@]1([H])CC(O)=O)=C(\[H])[C@@]([H])(C)C(O)=O
References
- General References
- Not Available
- External Links
- KEGG Compound
- C13732
- PubChem Compound
- 5282253
- PubChem Substance
- 46505755
- ChemSpider
- 4445428
- ChEBI
- 34727
- ChEMBL
- CHEMBL1232313
- ZINC
- ZINC000003995581
- PDBe Ligand
- DOQ
- Wikipedia
- Domoic_acid
- PDB Entries
- 1yae / 2pbw
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 0.759 mg/mL ALOGPS logP -0.23 ALOGPS logP -1.8 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 1.68 Chemaxon pKa (Strongest Basic) 11.59 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 123.93 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 79.03 m3·mol-1 Chemaxon Polarizability 31.25 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 + 0.8955 Blood Brain Barrier + 0.5836 Caco-2 permeable - 0.6537 P-glycoprotein substrate Substrate 0.6594 P-glycoprotein inhibitor I Non-inhibitor 0.914 P-glycoprotein inhibitor II Non-inhibitor 0.9679 Renal organic cation transporter Non-inhibitor 0.8929 CYP450 2C9 substrate Non-substrate 0.8777 CYP450 2D6 substrate Non-substrate 0.8096 CYP450 3A4 substrate Non-substrate 0.5718 CYP450 1A2 substrate Non-inhibitor 0.9045 CYP450 2C9 inhibitor Non-inhibitor 0.913 CYP450 2D6 inhibitor Non-inhibitor 0.923 CYP450 2C19 inhibitor Non-inhibitor 0.918 CYP450 3A4 inhibitor Non-inhibitor 0.9855 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9836 Ames test Non AMES toxic 0.8572 Carcinogenicity Non-carcinogens 0.9473 Biodegradation Not ready biodegradable 0.6119 Rat acute toxicity 2.4199 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9349 hERG inhibition (predictor II) Non-inhibitor 0.9385
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
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Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Kainate selective glutamate receptor activity
- Specific Function
- Ionotropic glutamate receptor. L-glutamate acts as an excitatory neurotransmitter at many synapses in the central nervous system. Binding of the excitatory neurotransmitter L-glutamate induces a co...
- Gene Name
- GRIK2
- Uniprot ID
- Q13002
- Uniprot Name
- Glutamate receptor ionotropic, kainate 2
- Molecular Weight
- 102582.475 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 June 12, 2020 16:52