NAV

Ciclobendazole

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

Identification

Generic Name
Ciclobendazole
DrugBank Accession Number
DB13465
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 259.265
Monoisotopic: 259.095691291
Chemical Formula
C13H13N3O3
Synonyms
  • Ciclobendazol
  • Ciclobendazole
  • Ciclobendazolum
  • Cyclobendazole
External IDs
  • CC 2481
  • R 17,147
  • R 17147
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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Toxicity

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

ATC Codes
P02CA04 — Ciclobendazole
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as 2-benzimidazolylcarbamic acid esters. These are aromatic heteropolycyclic compounds that contain a carbamic acid ester group, which is N-linked to the C2-atom of a benzimidazole moiety.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzimidazoles
Sub Class
2-benzimidazolylcarbamic acid esters
Direct Parent
2-benzimidazolylcarbamic acid esters
Alternative Parents
Aryl alkyl ketones / Benzenoids / Imidazoles / Heteroaromatic compounds / Carbamate esters / Organic carbonic acids and derivatives / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides
show 1 more
Substituents
2-benzimidazolylcarbamic acid ester / Aromatic heteropolycyclic compound / Aryl alkyl ketone / Aryl ketone / Azacycle / Azole / Benzenoid / Carbamic acid ester / Carbonic acid derivative / Carbonyl group
show 10 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
JF3KQ40J31
CAS number
31431-43-3
InChI Key
OXLKOMYHDYVIDM-UHFFFAOYSA-N
InChI
InChI=1S/C13H13N3O3/c1-19-13(18)16-12-14-9-5-4-8(6-10(9)15-12)11(17)7-2-3-7/h4-7H,2-3H2,1H3,(H2,14,15,16,18)
IUPAC Name
methyl N-(5-cyclopropanecarbonyl-1H-1,3-benzodiazol-2-yl)carbamate
SMILES
COC(=O)NC1=NC2=C(N1)C=CC(=C2)C(=O)C1CC1

References

General References
Not Available
ChemSpider
32933
BindingDB
97356
ChEBI
135067
ChEMBL
CHEMBL1788401
ZINC
ZINC000005387001
Wikipedia
Ciclobendazole

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.226 mg/mLALOGPS
logP2.01ALOGPS
logP2.14Chemaxon
logS-3.1ALOGPS
pKa (Strongest Acidic)9.14Chemaxon
pKa (Strongest Basic)3.4Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area84.08 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity68.73 m3·mol-1Chemaxon
Polarizability27.16 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/MSsplash10-03di-0090000000-4ba99b4efbc0c0f35b34
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-002r-0940000000-a031d0d38b723eadea1e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01t9-1290000000-ae71d5e9d77a259e8c11
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0590000000-84866d5e94ccdd876d84
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0543-2910000000-7f7a55bf44f91e0d1b36
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dr-0960000000-e4922719f60f251ce4c3
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-173.049236
predicted
DarkChem Lite v0.1.0
[M-H]-158.23105
predicted
DeepCCS 1.0 (2019)
[M+H]+173.379436
predicted
DarkChem Lite v0.1.0
[M+H]+160.58905
predicted
DeepCCS 1.0 (2019)
[M+Na]+166.6822
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:42 / Updated at February 21, 2021 18:54