Nequinate
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Nequinate
- DrugBank Accession Number
- DB11433
- Background
Nequinate is an antiprotozoan used as a coccidiostat for poultry and rabbits. Nequinate belongs to the family of Hydroquinolones. These are compounds containing an hydrogenated quinoline bearing a ketone group.
- Type
- Small Molecule
- Groups
- Vet approved
- Structure
- Weight
- Average: 365.4223
Monoisotopic: 365.162708229 - Chemical Formula
- C22H23NO4
- Synonyms
- Methyl benzoquate
- Nequinate
- Nequinato
- Nequinatum
- External IDs
- AY-20,385
- AY-20385
- ICI 55,052
- ICI-55052
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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.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 hydroquinolones. These are compounds containing a hydrogenated quinoline bearing a ketone group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Quinolines and derivatives
- Sub Class
- Quinolones and derivatives
- Direct Parent
- Hydroquinolones
- Alternative Parents
- Hydroquinolines / Pyridinecarboxylic acids / Alkyl aryl ethers / Benzene and substituted derivatives / Vinylogous amides / Methyl esters / Heteroaromatic compounds / Monocarboxylic acids and derivatives / Azacyclic compounds / Organopnictogen compounds show 3 more
- Substituents
- Alkyl aryl ether / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carboxylic acid derivative / Carboxylic acid ester / Dihydroquinoline / Dihydroquinolone / Ether / Heteroaromatic compound show 14 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 91ZE013933
- CAS number
- 13997-19-8
- InChI Key
- NNOPDLNHPOLRRE-UHFFFAOYSA-N
- InChI
- InChI=1S/C22H23NO4/c1-3-4-10-16-11-17-19(23-13-18(21(17)24)22(25)26-2)12-20(16)27-14-15-8-6-5-7-9-15/h5-9,11-13H,3-4,10,14H2,1-2H3,(H,23,24)
- IUPAC Name
- methyl 7-(benzyloxy)-6-butyl-4-oxo-1,4-dihydroquinoline-3-carboxylate
- SMILES
- CCCCC1=CC2=C(NC=C(C(=O)OC)C2=O)C=C1OCC1=CC=CC=C1
References
- General References
- Cox PL: Collaborative study for the determination of nequinate in feeds. J Assoc Off Anal Chem. 1971 Jan;54(1):69-71. [Article]
- McLoughlin DK, Chute MB: Efficacy of nequinate against thirteen strains of Eimeria tenella and the development of a nequinate-resistant strain. Avian Dis. 1973 Oct-Dec;17(4):717-21. [Article]
- Nakajima T, Hayashi H, Sasamoto T, Kanda M, Kusano T, Matsushima Y, Kanai S, Takeba K, Nagayama T: [Determination of nequinate and buquinolate in livestock products using liquid chromatography-tandem mass spectrometry]. Shokuhin Eiseigaku Zasshi. 2011;52(3):178-82. [Article]
- Mitrovic M, Schildknecht EG: Lasalocid: resistance and cross-resistance studies in Eimeria tenella-infected chicks. Poult Sci. 1975 May;54(3):750-6. [Article]
- Clarke L, Moloney M, O'Mahony J, O'Kennedy R, Danaher M: Determination of 20 coccidiostats in milk, duck muscle and non-avian muscle tissue using UHPLC-MS/MS. Food Addit Contam Part A Chem Anal Control Expo Risk Assess. 2013;30(6):958-69. doi: 10.1080/19440049.2013.794306. Epub 2013 Jun 3. [Article]
- Mathis GF, McDougald LR: Drug responsiveness of field isolates of chicken Coccidia. Poult Sci. 1982 Jan;61(1):38-45. [Article]
- Kowalski LM, Reid WM: Effects of roxarsone on pigmentation and coccidiosis in broilers. Poult Sci. 1975 Sep;54(5):1544-9. [Article]
- Yannai, Shmuel (2003). Dictionary of Food Compounds with : Additives, Flavors, and Ingredients. CRC Press LLC. [ISBN:1584884169]
- External Links
- Human Metabolome Database
- HMDB0031754
- KEGG Drug
- D05144
- ChemSpider
- 24579
- ChEMBL
- CHEMBL2104807
- ZINC
- ZINC000100033029
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.000763 mg/mL ALOGPS logP 4.34 ALOGPS logP 5.33 Chemaxon logS -5.7 ALOGPS pKa (Strongest Acidic) 10.15 Chemaxon pKa (Strongest Basic) -1.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 64.63 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 105.78 m3·mol-1 Chemaxon Polarizability 41.02 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-9026000000-e1ea082463dac513c2b8 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00lr-0009000000-d7138b03c9d7b049c920 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0069000000-af112f125c0819069129 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0096000000-23ab32a0a845ff1df41a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0029000000-be995361153a88812fd5 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9047000000-52b133b50bea60a5cd09 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0ik9-1292000000-811eab6912121485990c 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]- 207.5186302 predictedDarkChem Lite v0.1.0 [M-H]- 203.8231302 predictedDarkChem Lite v0.1.0 [M-H]- 187.31166 predictedDeepCCS 1.0 (2019) [M+H]+ 208.9634302 predictedDarkChem Lite v0.1.0 [M+H]+ 204.9965302 predictedDarkChem Lite v0.1.0 [M+H]+ 189.97801 predictedDeepCCS 1.0 (2019) [M+Na]+ 208.0683302 predictedDarkChem Lite v0.1.0 [M+Na]+ 204.5854302 predictedDarkChem Lite v0.1.0 [M+Na]+ 197.59413 predictedDeepCCS 1.0 (2019)
Drug created at February 25, 2016 18:45 / Updated at February 21, 2021 18:53