This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Boscalid
- DrugBank Accession Number
- DB12792
- Background
Boscalid has been investigated for the treatment of OSDI, Glaucoma, Staining, Schirmers, and Disease Severity, among others.
- Type
- Small Molecule
- Groups
- Approved, Experimental
- Structure
Structure for Boscalid (DB12792)
- Weight
- Average: 343.207
Monoisotopic: 342.03266843 - Chemical Formula
- C18H12Cl2N2O
- Synonyms
- Endura
- External IDs
- BAS 510 F
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
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
- 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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
- 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 aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Anilides
- Direct Parent
- Aromatic anilides
- Alternative Parents
- Chlorinated biphenyls / Nicotinamides / Chlorobenzenes / 2-halopyridines / Aryl chlorides / Vinylogous halides / Heteroaromatic compounds / Secondary carboxylic acid amides / Azacyclic compounds / Organopnictogen compounds show 5 more
- Substituents
- 2-halopyridine / Aromatic anilide / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Biphenyl / Carboxamide group / Carboxylic acid derivative / Chlorinated biphenyl show 19 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- biphenyls, monochlorobenzenes, anilide fungicide, pyridinecarboxamide (CHEBI:81822) / Amide fungicides (C18547)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 32MS8ZRD1V
- CAS number
- 188425-85-6
- InChI Key
- WYEMLYFITZORAB-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)
- IUPAC Name
- 2-chloro-N-{4'-chloro-[1,1'-biphenyl]-2-yl}pyridine-3-carboxamide
- SMILES
- ClC1=CC=C(C=C1)C1=C(NC(=O)C2=C(Cl)N=CC=C2)C=CC=C1
References
- General References
- Not Available
- External Links
- KEGG Compound
- C18547
- PubChem Compound
- 213013
- PubChem Substance
- 347828970
- ChemSpider
- 184713
- 1735163
- ChEBI
- 81822
- ChEMBL
- CHEMBL1076544
- ZINC
- ZINC000003612929
Clinical Trials
- Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
Phase Status Purpose Conditions Count 4 Completed Not Available Dry Eyes 1 4 Completed Treatment Aqueous Deficient Dry Eye Disease / Evaporative Dry Eye Disease / Primary Sjögren's Syndrome (pSS) / Secondary Sjogren's Syndrome 1 4 Completed Treatment Disease Severity / OSDI / Progression, Disease / Schirmers / Staining 1 4 Completed Treatment Electronic Cigarettes / Smoking, Cessation 1 4 Completed Treatment Rosacea 1
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 0.000747 mg/mL ALOGPS logP 4.91 ALOGPS logP 4.92 Chemaxon logS -5.7 ALOGPS pKa (Strongest Acidic) 14.27 Chemaxon pKa (Strongest Basic) -0.11 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 41.99 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 95.24 m3·mol-1 Chemaxon Polarizability 33.9 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 177.1721452 predictedDarkChem Lite v0.1.0 [M-H]- 174.6611 predictedDeepCCS 1.0 (2019) [M+H]+ 178.6647452 predictedDarkChem Lite v0.1.0 [M+H]+ 177.01912 predictedDeepCCS 1.0 (2019) [M+Na]+ 177.3468452 predictedDarkChem Lite v0.1.0 [M+Na]+ 183.96461 predictedDeepCCS 1.0 (2019)
Drug created at October 21, 2016 00:18 / Updated at June 12, 2020 16:53