NAV

5-Methoxybenzimidazole

Identification

Generic Name
5-Methoxybenzimidazole
DrugBank Accession Number
DB04130
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
 3D
Similar Structures
Weight
Average: 148.1619
Monoisotopic: 148.063662888
Chemical Formula
C8H8N2O
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Target Actions Organism
UNicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase Not Available Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
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/ADRsBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

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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
Not Available
Chemical TaxonomyProvided byClassyfire
Description
This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzimidazoles
Sub Class
Not Available
Direct Parent
Benzimidazoles
Alternative Parents
Anisoles/Alkyl aryl ethers/Imidazoles/Heteroaromatic compounds/Azacyclic compounds/Organopnictogen compounds/Organonitrogen compounds/Hydrocarbon derivatives
Substituents
Alkyl aryl ether/Anisole/Aromatic heteropolycyclic compound/Azacycle/Azole/Benzenoid/Benzimidazole/Ether/Heteroaromatic compound/Hydrocarbon derivative
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
ILMHAGCURJPNRZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N2O/c1-11-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10)
国际命名
6-methoxy-1H-1,3-benzodiazole
SMILES
COC1=CC2=C(C=C1)N=CN2

References

一般引用
Not Available
PubChem Compound
78598
PubChem Substance
46508564
ChemSpider
70955
BindingDB
50270673
ChEMBL
CHEMBL449325
ZINC
ZINC000005424660
PDBe Ligand
5OB
PDB Entries
1jhp/6qo6/8i2a

Clinical Trials

Clinical TrialsLearn More" title="" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
Phase Status Purpose Conditions Count

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
Property Value Source
Water Solubility 5.6 mg/mL ALOGPS
logP 1.41 ALOGPS
logP 1.1 Chemaxon
logS -1.4 ALOGPS
pKa (Strongest Acidic) 12.18 Chemaxon
pKa (Strongest Basic) 6.08 Chemaxon
Physiological Charge 0 Chemaxon
Hydrogen Acceptor Count 2 Chemaxon
Hydrogen Donor Count 1 Chemaxon
Polar Surface Area 37.91 Å2 Chemaxon
Rotatable Bond Count 1 Chemaxon
Refractivity 41.43 m3·mol-1 Chemaxon
Polarizability 15.24 Å3 Chemaxon
Number of Rings 2 Chemaxon
Bioavailability 1 Chemaxon
Rule of Five Yes Chemaxon
Ghose Filter No Chemaxon
Veber's Rule Yes Chemaxon
MDDR-like规则 No Chemaxon
Predicted ADMET Features
Property Value Probability
Human Intestinal Absorption + 1.0
Blood Brain Barrier + 0.983
Caco-2 permeable - 0.7491
P-glycoprotein substrate Non-substrate 0.6298
P-glycoprotein inhibitor I Non-inhibitor 0.8992
P-glycoprotein inhibitor II Non-inhibitor 0.8885
Renal organic cation transporter Non-inhibitor 0.7434
CYP450 2C9 substrate Non-substrate 0.7956
CYP450 2D6 substrate Non-substrate 0.7163
CYP450 3A4 substrate Non-substrate 0.6831
CYP450 1A2 substrate Inhibitor 0.9258
CYP450 2C9 inhibitor Non-inhibitor 0.91
CYP450 2D6 inhibitor Inhibitor 0.5988
CYP450 2C19 inhibitor Non-inhibitor 0.8522
CYP450 3A4 inhibitor Non-inhibitor 0.7866
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6569
Ames test AMES toxic 0.7481
Carcinogenicity Non-carcinogens 0.9701
Biodegradation Not ready biodegradable 0.8811
Rat acute toxicity 2.3150 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.794
hERG inhibition (predictor II) Non-inhibitor 0.9134
ADMET data is predicted usingadmetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

质量规范(NIST)
Not Available
Spectra
Spectrum Spectrum Type Splash Key
Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available

Targets

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Details 1.Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase
Kind
Protein
Organism
Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
Pharmacological action
Unknown
General Function
Nicotinate-nucleotide-dimethylbenzimidazole phosphoribosyltransferase activity
Specific Function
Catalyzes the synthesis of alpha-ribazole-5'-phosphate from nicotinate mononucleotide (NAMN) and 5,6-dimethylbenzimidazole (DMB).
Gene Name
cobT
Uniprot ID
Q05603
Uniprot Name
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase
分子量
36612.305 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52