Identification
- Generic Name
- S-METHYL-4,5,6,7-TETRABROMO-BENZIMIDAZOLE
- DrugBank Accession Number
- DB04720
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for S-METHYL-4,5,6,7-TETRABROMO-BENZIMIDAZOLE (DB04720)
- Weight
- Average: 479.812
Monoisotopic: 475.682869416 - Chemical Formula
- C8H4Br4N2S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCasein kinase II subunit alpha Not Available 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.- 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
- Alkylarylthioethers / Benzenoids / Aryl bromides / Imidazoles / Heteroaromatic compounds / Sulfenyl compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organobromides show 1 more
- Substituents
- Alkylarylthioether / Aromatic heteropolycyclic compound / Aryl bromide / Aryl halide / Aryl thioether / Azacycle / Azole / Benzenoid / Benzimidazole / Heteroaromatic compound show 10 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ZIGJZZDDPXRGTL-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H4Br4N2S/c1-15-8-13-6-4(11)2(9)3(10)5(12)7(6)14-8/h1H3,(H,13,14)
- IUPAC Name
- 4,5,6,7-tetrabromo-2-(methylsulfanyl)-1H-1,3-benzodiazole
- SMILES
- CSC1=NC2=C(N1)C(Br)=C(Br)C(Br)=C2Br
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5326977
- PubChem Substance
- 46505950
- ChemSpider
- 4484253
- ChEMBL
- CHEMBL222476
- ZINC
- ZINC000012504480
- PDBe Ligand
- K37
- PDB Entries
- 1zog
Clinical Trials
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 0.00131 mg/mL ALOGPS logP 4.88 ALOGPS logP 5.65 Chemaxon logS -5.6 ALOGPS pKa (Strongest Acidic) 8.94 Chemaxon pKa (Strongest Basic) 3.1 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 1 Chemaxon Refractivity 77.69 m3·mol-1 Chemaxon Polarizability 31.13 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9863 Blood Brain Barrier + 0.9316 Caco-2 permeable + 0.5214 P-glycoprotein substrate Non-substrate 0.7179 P-glycoprotein inhibitor I Non-inhibitor 0.771 P-glycoprotein inhibitor II Non-inhibitor 0.9254 Renal organic cation transporter Non-inhibitor 0.7732 CYP450 2C9 substrate Non-substrate 0.8449 CYP450 2D6 substrate Non-substrate 0.8615 CYP450 3A4 substrate Non-substrate 0.7172 CYP450 1A2 substrate Inhibitor 0.9543 CYP450 2C9 inhibitor Inhibitor 0.6369 CYP450 2D6 inhibitor Non-inhibitor 0.9305 CYP450 2C19 inhibitor Inhibitor 0.7927 CYP450 3A4 inhibitor Inhibitor 0.5788 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8853 Ames test Non AMES toxic 0.738 Carcinogenicity Non-carcinogens 0.9532 Biodegradation Not ready biodegradable 0.9959 Rat acute toxicity 2.6015 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9539 hERG inhibition (predictor II) Non-inhibitor 0.9075
Spectra
- Mass Spec (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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Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein serine/threonine kinase activity
- Specific Function
- Catalytic subunit of a constitutively active serine/threonine-protein kinase complex that phosphorylates a large number of substrates containing acidic residues C-terminal to the phosphorylated ser...
- Gene Name
- CSNK2A1
- Uniprot ID
- P68400
- Uniprot Name
- Casein kinase II subunit alpha
- Molecular Weight
- 45143.25 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52