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IdentificationPharmacologyInteractionsReferencesTrialsEconomicsPropertiesSpectraTaxonomyBenzimidazole
Identification
- Name
- Benzimidazole
- Accession Number
- DB02962 (EXPT00791)
- Type
- Small Molecule
- Groups
- Experimental, Investigational
- Description
- Not Available
- Structure
Structure for Benzimidazole (DB02962)
- Synonyms
- Not Available
- Categories
- UNII
- E24GX49LD8
- CAS number
- 51-17-2
- Weight
- Average: 118.1359
Monoisotopic: 118.053098202 - Chemical Formula
- C7H6N2
- InChI Key
- HYZJCKYKOHLVJF-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)
- IUPAC Name
- 1H-1,3-benzodiazole
- SMILES
- N1C=NC2=CC=CC=C12
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Pharmacology
- Indication
- Not Available
- 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
- Toxicity
- Not Available
- Affected organisms
- Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
References
- Synthesis Reference
Aime Joseph Arsac, Pierre Frank, "Process for making 2-(4'-aminophenyl) 5-amino benzimidazole." U.S. Patent US4109093, issued 1893.
US4109093- General References
- Not Available
- External Links
- KEGG Compound
- C02009
- PubChem Compound
- 5798
- PubChem Substance
- 46508614
- ChemSpider
- 5593
- BindingDB
- 7939
- ChEBI
- 41275
- ChEMBL
- CHEMBL306226
- HET
- BZI
- Wikipedia
- Benzimidazole
- PDB Entries
- 1kxm / 1l5f / 1ryc / 4dsu / 4hpx / 4nve / 4xv5 / 4xva / 5k1l / 5phk
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count Not Available Active Not Recruiting Supportive Care Alveolar Echinococcosis 1
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) 170.5 °C PhysProp boiling point (°C) >360 °C PhysProp water solubility 2010 mg/L (at 20 °C) PEARLMAN,RS ET AL. (1984) logP 1.32 HANSCH,C ET AL. (1995) pKa 5.3 (at 25 °C) KORTUM,G ET AL (1961) - Predicted Properties
Property Value Source Water Solubility 17.0 mg/mL ALOGPS logP 1.67 ALOGPS logP 1.26 ChemAxon logS -0.84 ALOGPS pKa (Strongest Acidic) 12.25 ChemAxon pKa (Strongest Basic) 5.79 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 1 ChemAxon Hydrogen Donor Count 1 ChemAxon Polar Surface Area 28.68 Å2 ChemAxon Rotatable Bond Count 0 ChemAxon Refractivity 34.97 m3·mol-1 ChemAxon Polarizability 12.21 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 Rule No ChemAxon - Predicted ADMET features
Property Value Probability Human Intestinal Absorption + 0.9967 Blood Brain Barrier + 0.9786 Caco-2 permeable - 0.7338 P-glycoprotein substrate Non-substrate 0.7182 P-glycoprotein inhibitor I Non-inhibitor 0.9582 P-glycoprotein inhibitor II Non-inhibitor 0.9557 Renal organic cation transporter Non-inhibitor 0.7847 CYP450 2C9 substrate Non-substrate 0.8587 CYP450 2D6 substrate Non-substrate 0.9037 CYP450 3A4 substrate Non-substrate 0.8284 CYP450 1A2 substrate Inhibitor 0.6295 CYP450 2C9 inhibitor Non-inhibitor 0.7881 CYP450 2D6 inhibitor Non-inhibitor 0.7732 CYP450 2C19 inhibitor Non-inhibitor 0.6999 CYP450 3A4 inhibitor Non-inhibitor 0.7951 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6663 Ames test Non AMES toxic 0.7738 Carcinogenicity Non-carcinogens 0.9529 Biodegradation Not ready biodegradable 0.8487 Rat acute toxicity 2.3190 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9459 hERG inhibition (predictor II) Non-inhibitor 0.952
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Taxonomy
- 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
- Benzenoids / Imidazoles / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
- Substituents
- Benzimidazole / Benzenoid / Heteroaromatic compound / Imidazole / Azole / Azacycle / Organic nitrogen compound / Organopnictogen compound / Hydrocarbon derivative / Organonitrogen compound
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- benzimidazole, polycyclic heteroarene (CHEBI:41275) / a small molecule (BENZIMIDAZOLE)
Targets
- 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
- 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. [PubMed:17016423]
Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:26