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
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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
TargetActionsOrganism
UNicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferaseNot AvailableSalmonella 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/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
Not Available
Chemical TaxonomyProvided by Classyfire
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
Y9FY4BD73M
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)
IUPAC Name
6-methoxy-1H-1,3-benzodiazole
SMILES
COC1=CC2=C(C=C1)N=CN2

References

General References
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 Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility5.6 mg/mLALOGPS
logP1.41ALOGPS
logP1.1Chemaxon
logS-1.4ALOGPS
pKa (Strongest Acidic)12.18Chemaxon
pKa (Strongest Basic)6.08Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area37.91 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity41.43 m3·mol-1Chemaxon
Polarizability15.24 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.983
Caco-2 permeable-0.7491
P-glycoprotein substrateNon-substrate0.6298
P-glycoprotein inhibitor INon-inhibitor0.8992
P-glycoprotein inhibitor IINon-inhibitor0.8885
Renal organic cation transporterNon-inhibitor0.7434
CYP450 2C9 substrateNon-substrate0.7956
CYP450 2D6 substrateNon-substrate0.7163
CYP450 3A4 substrateNon-substrate0.6831
CYP450 1A2 substrateInhibitor0.9258
CYP450 2C9 inhibitorNon-inhibitor0.91
CYP450 2D6 inhibitorInhibitor0.5988
CYP450 2C19 inhibitorNon-inhibitor0.8522
CYP450 3A4 inhibitorNon-inhibitor0.7866
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6569
Ames testAMES toxic0.7481
CarcinogenicityNon-carcinogens0.9701
BiodegradationNot ready biodegradable0.8811
Rat acute toxicity2.3150 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.794
hERG inhibition (predictor II)Non-inhibitor0.9134
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-007k-4900000000-541df6fcf84078fe5195
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-8ca805396193ac7fe135
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-72af9eb0ab00796cac03
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gbd-3900000000-d116ea0fb89ed8ef0e08
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-d398a8bc961df4d8ada7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-02if-9200000000-0770b342c00c0e22ef71
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fr6-9300000000-f504ad713247625168e7
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]-130.6412589
predicted
DarkChem Lite v0.1.0
[M-H]-128.86186
predicted
DeepCCS 1.0 (2019)
[M+H]+131.7468589
predicted
DarkChem Lite v0.1.0
[M+H]+132.63168
predicted
DeepCCS 1.0 (2019)
[M+Na]+131.1667589
predicted
DarkChem Lite v0.1.0
[M+Na]+141.73244
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. 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
Molecular Weight
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