NAV

Carbendazim

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

Identification

Generic Name
Carbendazim
DrugBank Accession Number
DB13009
Background

Carbendazim has been used in trials studying the treatment of Lymphoma and Unspecified Adult Solid Tumor, Protocol Specific.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 191.1867
Monoisotopic: 191.069476547
Chemical Formula
C9H9N3O2
Synonyms
Not Available
External IDs
  • A 118
  • BAS-67054F
  • EK-578
  • FB-642
  • NSC-109874

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
AAryl hydrocarbon receptor
agonist
Humans
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

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
Benzenoids / Imidazoles / Heteroaromatic compounds / Carbamate esters / Organic carbonic acids and derivatives / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
show 1 more
Substituents
2-benzimidazolylcarbamic acid ester / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Carbamic acid ester / Carbonic acid derivative / Carbonyl group / Heteroaromatic compound / Hydrocarbon derivative
show 7 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
carbamate ester, benzimidazoles, benzimidazolylcarbamate fungicide, benzimidazole fungicide (CHEBI:3392) / Carbamate fungicides (C10897)
Affected organisms
Not Available

Chemical Identifiers

UNII
H75J14AA89
CAS number
10605-21-7
InChI Key
TWFZGCMQGLPBSX-UHFFFAOYSA-N
InChI
InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)
IUPAC Name
methyl N-(1H-1,3-benzodiazol-2-yl)carbamate
SMILES
COC(=O)NC1=NC2=CC=CC=C2N1

References

General References
Not Available
Human Metabolome Database
HMDB0031769
KEGG Compound
C10897
PubChem Compound
25429
PubChem Substance
347829145
ChemSpider
23741
BindingDB
50116313
ChEBI
3392
ChEMBL
CHEMBL70971
ZINC
ZINC000000043475
Wikipedia
Carbendazim

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentUnspecified Adult Solid Tumor, Protocol Specific1
1Unknown StatusTreatmentLymphoma / Unspecified Adult Solid Tumor, Protocol Specific1

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 Solubility0.825 mg/mLALOGPS
logP1.46ALOGPS
logP1.8Chemaxon
logS-2.4ALOGPS
pKa (Strongest Acidic)9.7Chemaxon
pKa (Strongest Basic)4.28Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area67.01 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity50.93 m3·mol-1Chemaxon
Polarizability19.46 Å3Chemaxon
Number of Rings2Chemaxon
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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
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-QFT , positiveLC-MS/MSsplash10-01ox-0900000000-d0dcee8e90dd2a9993f2
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-03dl-0900000000-66f156e60b1311d8b254
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-03di-0900000000-b90e9baa17181b672c3f
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-03di-0900000000-6ab35560f7e1a5a65449
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-03di-0900000000-73665298def00103c4dd
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-03e9-1900000000-c2671f61f53982f0cc4f
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-0apl-6900000000-e681bc1cde4f51afdafd
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-066u-9400000000-1bb84be4e51073c98b31
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-014i-9100000000-676d7e392680b811a06c
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0006-0900000000-082f61a661f5a52de8cf
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-03di-0900000000-9d9c815da13027c56035
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-03di-0900000000-11745a93c352387eea88
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-03di-1900000000-d6a2d8c38ca15c4d2b9b
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-06rx-5900000000-05ffdb42cffce5ceb2a5
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-03di-0900000000-051728e55a00c7dde9f3
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-03di-0900000000-44ac13539ddcb90a7a2b
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-03di-0900000000-007ce1c2131b034a4182
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-03di-0900000000-007ce1c2131b034a4182
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-03di-0900000000-8f8ad13c0f401efa32e1

Targets

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Details1. Aryl hydrocarbon receptor
Kind
Protein
Organism
Humans
Pharmacological action
Yes
Actions
Agonist
General Function
Transcription regulatory region dna binding
Specific Function
Ligand-activated transcriptional activator. Binds to the XRE promoter region of genes it activates. Activates the expression of multiple phase I and II xenobiotic chemical metabolizing enzyme genes...
Gene Name
AHR
Uniprot ID
P35869
Uniprot Name
Aryl hydrocarbon receptor
Molecular Weight
96146.705 Da
References
  1. Wei KL, Chen FY, Lin CY, Gao GL, Kao WY, Yeh CH, Chen CR, Huang HC, Tsai WR, Jong KJ, Li WJ, Su JG: Activation of aryl hydrocarbon receptor reduces carbendazim-induced cell death. Toxicol Appl Pharmacol. 2016 Sep 1;306:86-97. doi: 10.1016/j.taap.2016.06.004. Epub 2016 Jun 7. [Article]

Enzymes

Details1. Cytochrome P450 19A1
Kind
Protein
Organism
Humans
Pharmacological action
No
Actions
Regulator
General Function
Oxygen binding
Specific Function
Catalyzes the formation of aromatic C18 estrogens from C19 androgens.
Gene Name
CYP19A1
Uniprot ID
P11511
Uniprot Name
Aromatase
Molecular Weight
57882.48 Da
References
  1. Morinaga H, Yanase T, Nomura M, Okabe T, Goto K, Harada N, Nawata H: A benzimidazole fungicide, benomyl, and its metabolite, carbendazim, induce aromatase activity in a human ovarian granulose-like tumor cell line (KGN). Endocrinology. 2004 Apr;145(4):1860-9. Epub 2003 Dec 22. [Article]

Drug created at October 21, 2016 02:03 / Updated at May 06, 2022 20:03