Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Carboxin
- DrugBank Accession Number
- DB04657
- Background
A systemic agricultural fungicide and seed treatment agent.
- Type
- Small Molecule
- Groups
- Approved, Experimental
- Structure
Structure for Carboxin (DB04657)
- Weight
- Average: 235.302
Monoisotopic: 235.066699355 - Chemical Formula
- C12H13NO2S
- Synonyms
- 2,3-Dihydro-5-carboxanilido-6-methyl-1,4-oxathiin
- 2,3-Dihydro-6-methyl-1,4-oxathiin-5-carboxanilide
- 2,3-Dihydro-6-methyl-5-phenylcarbamoyl-1,4-oxathiin
- 5-Carboxanilido-2,3-dihydro-6-methyl-1,4-oxathiin
- 5,6-Dihydro-2-methyl-1,4-oxathiin-3-carboxanilide
- 5,6-Dihydro-2-methyl-3-carboxanilido-1,4-oxathiin
- 5,6-Dihydro-2-methyl-N-phenyl-1,4-oxathiin-3-carboxamide
- Carbathiin
- Carboxine
- Oxatin
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism USuccinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial 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
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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
Products
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- Kisvax / Vitavax
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Anilides
- Direct Parent
- Anilides
- Alternative Parents
- N-arylamides / Oxathiins / Vinylogous esters / Thioenol ethers / Secondary carboxylic acid amides / Oxacyclic compounds / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- 1,4-oxathiin / Anilide / Aromatic heteromonocyclic compound / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Hydrocarbon derivative / N-arylamide / Organic nitrogen compound / Organic oxide
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- anilide (CHEBI:41412) / Amide fungicides (C11255) / an amide (CPD0-1366)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 5A8K850HDE
- CAS number
- 5234-68-4
- InChI Key
- GYSSRZJIHXQEHQ-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)
- IUPAC Name
- 2-methyl-N-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide
- SMILES
- CC1=C(SCCO1)C(=O)NC1=CC=CC=C1
References
- General References
- Not Available
- External Links
- KEGG Compound
- C11255
- PubChem Compound
- 21307
- PubChem Substance
- 46507275
- ChemSpider
- 20027
- ChEBI
- 3405
- ChEMBL
- CHEMBL1231667
- ZINC
- ZINC000000043478
- PDBe Ligand
- CBE
- PDB Entries
- 2fbw / 2wdq / 2wp9 / 2wqy / 2ws3 / 2wu2 / 2wu5
Clinical Trials
- Clinical Trials
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Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) 91.5 °C PhysProp water solubility 147 mg/L (at 20 °C) TOMLIN,C (2003) logP 2.14 HANSCH,C ET AL. (1995) - Predicted Properties
Property Value Source Water Solubility 0.536 mg/mL ALOGPS logP 1.65 ALOGPS logP 1.51 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 13.24 Chemaxon pKa (Strongest Basic) -2.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 38.33 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 69.1 m3·mol-1 Chemaxon Polarizability 24.85 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9794 Blood Brain Barrier + 0.9764 Caco-2 permeable + 0.6035 P-glycoprotein substrate Non-substrate 0.6547 P-glycoprotein inhibitor I Inhibitor 0.5183 P-glycoprotein inhibitor II Non-inhibitor 0.9174 Renal organic cation transporter Non-inhibitor 0.7344 CYP450 2C9 substrate Non-substrate 0.655 CYP450 2D6 substrate Non-substrate 0.7929 CYP450 3A4 substrate Substrate 0.5503 CYP450 1A2 substrate Inhibitor 0.6498 CYP450 2C9 inhibitor Inhibitor 0.5784 CYP450 2D6 inhibitor Non-inhibitor 0.8963 CYP450 2C19 inhibitor Inhibitor 0.7341 CYP450 3A4 inhibitor Non-inhibitor 0.8503 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8491 Ames test Non AMES toxic 0.9133 Carcinogenicity Non-carcinogens 0.8705 Biodegradation Ready biodegradable 0.6897 Rat acute toxicity 2.7064 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9405 hERG inhibition (predictor II) Non-inhibitor 0.8196
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 157.4397833 predictedDarkChem Lite v0.1.0 [M-H]- 157.1840833 predictedDarkChem Lite v0.1.0 [M-H]- 149.20845 predictedDeepCCS 1.0 (2019) [M+H]+ 156.8456833 predictedDarkChem Lite v0.1.0 [M+H]+ 155.4847833 predictedDarkChem Lite v0.1.0 [M+H]+ 151.56645 predictedDeepCCS 1.0 (2019) [M+Na]+ 157.6071833 predictedDarkChem Lite v0.1.0 [M+Na]+ 157.1072833 predictedDarkChem Lite v0.1.0 [M+Na]+ 157.85115 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Flavoprotein (FP) subunit of succinate dehydrogenase (SDH) that is involved in complex II of the mitochondrial electron transport chain and is responsible for transferring electrons from succinate to ubiquinone (coenzyme Q) (Probable) (PubMed:24781757). SDH also oxidizes malate to the non-canonical enol form of oxaloacetate, enol-oxaloacetate (By similarity). Enol-oxaloacetate, which is a potent inhibitor of the succinate dehydrogenase activity, is further isomerized into keto-oxaloacetate (By similarity). Can act as a tumor suppressor (PubMed:20484225)
- Specific Function
- Electron transfer activity
- Gene Name
- SDHA
- Uniprot ID
- P31040
- Uniprot Name
- Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial
- Molecular Weight
- 72690.975 Da
References
- 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 September 11, 2007 17:49 / Updated at June 12, 2020 16:52