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
Type
Small Molecule
Groups
Approved, Experimental
Description

Boscalid has been investigated for the treatment of OSDI, Glaucoma, Staining, Schirmers, and Disease Severity, among others.

Structure
Thumb
Synonyms
  • Endura
External IDs
BAS 510 F
Categories
UNII
32MS8ZRD1V
CAS number
188425-85-6
Weight
Average: 343.207
Monoisotopic: 342.03266843
Chemical Formula
C18H12Cl2N2O
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

Pharmacology

Indication
Not Available
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
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

References

General References
Not Available
External Links
KEGG Compound
C18547
PubChem Compound
213013
PubChem Substance
347828970
ChemSpider
184713
RxNav
1735163
ChEBI
81822
ChEMBL
CHEMBL1076544
ZINC
ZINC000003612929

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentDry Eye Syndromes1
2WithdrawnTreatmentLacrimation increased1
4CompletedNot AvailableDry Eye1
4CompletedTreatmentAcne Rosacea1
4CompletedTreatmentAqueous Deficient Dry Eye Disease / Evaporative Dry Eye Disease / Primary Sjogren's Syndrome / Secondary Sjogren's Syndrome1
4CompletedTreatmentDisease Severity / OSDI / Progression, Disease / Schirmers / Staining1
Not AvailableCompletedTreatmentGlaucoma1
Not AvailableTerminatedPreventionDry Eye1

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
PropertyValueSource
Water Solubility0.000747 mg/mLALOGPS
logP4.91ALOGPS
logP4.92ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)10.7ChemAxon
pKa (Strongest Basic)-0.11ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area41.99 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity95.24 m3·mol-1ChemAxon
Polarizability33.9 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-0006-0009000000-08bb054d30b013df8c3a
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-0006-0009000000-fd23b8bb2b3eca18d170
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-0002-0900000000-576980b20b4f9254c0a7
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-0002-0920000000-018f832c24ec5e51d031
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-01t9-0790000000-b60e0536295f0f6f282b
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0a4i-0009000000-1e0db928185a7c40e0ac
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0006-0009000000-85c9fae68389f66ef539
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0a4l-0109000000-35390100c1c858f08950
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0a4i-0249000000-255b3e9ea0c165968aa2
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-00di-0292000000-9a2a555807653da18edd
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-00di-1290000000-245c46bd849f5f30c9df
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-00dl-1290000000-55dae94ea9ffe2501875
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0006-0009000000-85dda4095cd906af3a3a
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0a4l-0109000000-6b7ac2e9e77726c22d55
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0a4i-0249000000-e9a7fa91517adaaa6474
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-00di-0292000000-621dc4c81d2c4fddc0b0
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-00di-1290000000-5a5348758876aeb7aa0d
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-00dl-1290000000-68a8a92797d7e0bcc8ba
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0a4i-0009000000-6329d742a309c6964c06
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-05fr-0295000000-e4c54ecf1f42a2c48433
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-00di-1290000000-acd21436aa86aa091594
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0a4i-0009000000-37ae5e1cbd00df1f4a16
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0a4i-0009000000-55a099d675f2ef1c5ec3
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-0abc-0139000000-025095657478e107227f

Taxonomy

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
Aromatic anilide / Chlorinated biphenyl / Biphenyl / Nicotinamide / Pyridinecarboxamide / Pyridine carboxylic acid or derivatives / Chlorobenzene / Halobenzene / 2-halopyridine / Pyridine
show 19 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
biphenyls, monochlorobenzenes, anilide fungicide, pyridinecarboxamide (CHEBI:81822) / Amide fungicides (C18547)

Drug created on October 20, 2016 18:18 / Updated on March 01, 2020 21:19

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