Triclabendazole

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Name
Triclabendazole
Accession Number
DB12245
Type
Small Molecule
Groups
Investigational
Description

Triclabendazole has been used in trials studying Parasitic Disease.

Structure
Thumb
Synonyms
Not Available
Categories
UNII
4784C8E03O
CAS number
68786-66-3
Weight
Average: 359.65
Monoisotopic: 357.9501172
Chemical Formula
C14H9Cl3N2OS
InChI Key
NQPDXQQQCQDHHW-UHFFFAOYSA-N
InChI
InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19)
IUPAC Name
6-chloro-5-(2,3-dichlorophenoxy)-2-(methylsulfanyl)-1H-1,3-benzodiazole
SMILES
CSC1=NC2=C(N1)C=C(Cl)C(OC1=CC=CC(Cl)=C1Cl)=C2

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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
50248
PubChem Substance
347828523
ChemSpider
45565
BindingDB
58491
ChEBI
94759
ChEMBL
CHEMBL1086440
Wikipedia
Triclabendazole
ATC Codes
P02BX04 — Triclabendazole

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
Not AvailableAvailableNot AvailableParasitic Diseases1

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 Solubility0.000508 mg/mLALOGPS
logP5.5ALOGPS
logP5.88ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)10.46ChemAxon
pKa (Strongest Basic)4.54ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.91 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity87.86 m3·mol-1ChemAxon
Polarizability34.02 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
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-qTof , PositiveLC-MS/MSNot Available
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-0002-0900000000-3fbd7829350b3af433e8
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-0002-0900000000-2fb79bfda8b99fe8585c
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-0002-0900000000-94c576ac00ee61093edc
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-0002-0900000000-d7b2f78bf0528ede0828
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-0002-0900000000-4e1a783d7691ad4bd8e6
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-0a4i-0009000000-7f1cc56aaa6613e8fe57
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-0a4i-0009000000-e6fec3ad89cc5d90283b
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-0005-0936000000-920cfafffb0d59c0929a
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-0002-0900000000-7c1864f299cbfbfaf0d4
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-0002-1900000000-e79f0dad86cbb7cb4483
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-0002-3900000000-79b4e72d8d6c11ae38cd
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-066r-9000000000-6ef46d3a6eaad77f377a
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-066r-9000000000-0143c04bcc788d3bacc1
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-066r-9000000000-ec03c59296086f67e89a
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0bt9-0019000000-8d8f52e04ea79bdcc664
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-00dl-0396000000-bbdca10dffc2975f73b5
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-00di-0390000000-19e15a4b196227bf4cd1
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-0a4i-0009000000-1c6e57328ce0ce9875db
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-0a4i-0009000000-4896d8b28bca85f865c8
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-0006-0129000000-99f89b706bfbaa778d24
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-00di-0393000000-56e5e0ba815538352227
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-00di-0590000000-51b2132cbb0d623d35c7
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-00di-0980000000-0003c9f1f8098a4b4b9e
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-00fv-1920000000-b0c52a3ccb495f6bb434
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-004i-7900000000-e5becb861f440781a6ce
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-01t9-9400000000-01804ca8c80b2ce0ff18
MS/MS Spectrum - , positiveLC-MS/MSsplash10-0bt9-0129000000-a88a1c1b435436e95170
MS/MS Spectrum - , positiveLC-MS/MSsplash10-006t-2698000000-e388e49687f3b4b05aed

Taxonomy

Description
This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Ethers
Direct Parent
Diarylethers
Alternative Parents
Benzimidazoles / Phenoxy compounds / Phenol ethers / Dichlorobenzenes / Alkylarylthioethers / Aryl chlorides / Imidazoles / Heteroaromatic compounds / Sulfenyl compounds / Azacyclic compounds
show 4 more
Substituents
Diaryl ether / Benzimidazole / Phenoxy compound / Aryl thioether / Phenol ether / 1,2-dichlorobenzene / Alkylarylthioether / Chlorobenzene / Halobenzene / Aryl chloride
show 18 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 15:42 / Updated on November 02, 2018 07:22