Boscalid
This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Name
- Boscalid
- Accession Number
- DB12792
- Description
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
Accelerate your drug discovery research with the industry’s only fully connected ADMET dataset, ideal for:Accelerate your drug discovery research with our fully connected ADMET dataset- Indication
- Not Available
- Contraindications & Blackbox Warnings
Contraindications & Blackbox WarningsWith our commercial data, access important information on dangerous risks, contraindications, and adverse effects.Our Blackbox Warnings cover Risks, Contraindications, and Adverse Effects- 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
Reduce medical errorsand improve treatment outcomes with our comprehensive & structured data on drug adverse effects.Reduce medical errors & improve treatment outcomes with our adverse effects data- Toxicity
- Not Available
- Affected organisms
- 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 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)
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-[2-(4-chlorophenyl)phenyl]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
Phase Status Purpose Conditions Count 4 Completed Not Available Dry Eyes 1 4 Completed Treatment Acne Rosacea 1 4 Completed Treatment Aqueous Deficient Dry Eye Disease / Evaporative Dry Eye Disease / Primary Sjogren's Syndrome / Secondary Sjogren's Syndrome 1 4 Completed Treatment Disease Severity / OSDI / Progression, Disease / Schirmers / Staining 1 2 Completed Treatment Dry Eye Syndromes 1 2 Withdrawn Treatment Lacrimation increased 1 Not Available Completed Treatment Glaucoma 1 Not Available Terminated Prevention Dry Eyes 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) 10.7 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
Drug created on October 21, 2016 00:18 / Updated on June 12, 2020 16:53