Tetrabromo-2-Benzotriazole
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Identification
- Generic Name
- Tetrabromo-2-Benzotriazole
- DrugBank Accession Number
- DB04462
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 434.708
Monoisotopic: 430.690397635 - Chemical Formula
- C6HBr4N3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- 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. View sample adverse effects data in our new Data Library!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 benzotriazoles. These are organic compounds containing a benzene fused to a triazole ring (a five-membered ring with two carbon atoms and three nitrogen atoms).
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Benzotriazoles
- Sub Class
- Not Available
- Direct Parent
- Benzotriazoles
- Alternative Parents
- Benzenoids / Aryl bromides / Triazoles / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organobromides / Hydrocarbon derivatives
- Substituents
- 1,2,3-triazole / Aromatic heteropolycyclic compound / Aryl bromide / Aryl halide / Azacycle / Azole / Benzenoid / Benzotriazole / 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
- OMZYUVOATZSGJY-UHFFFAOYSA-N
- InChI
- InChI=1S/C6HBr4N3/c7-1-2(8)4(10)6-5(3(1)9)11-13-12-6/h(H,11,12,13)
- IUPAC Name
- 4,5,6,7-tetrabromo-2H-1,2,3-benzotriazole
- SMILES
- [H]N1N=C2C(=N1)C(Br)=C(Br)C(Br)=C2Br
References
- General References
- Not Available
- External Links
- PubChem Compound
- 1694
- PubChem Substance
- 46505214
- ChemSpider
- 1631
- BindingDB
- 11323
- ChEMBL
- CHEMBL177820
- ZINC
- ZINC000003870968
- PDBe Ligand
- TBS
- PDB Entries
- 1j91 / 1p5e / 6tll / 7qge / 8qcd
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 0.01 mg/mL ALOGPS logP 3.81 ALOGPS logP 4.34 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 8.87 Chemaxon pKa (Strongest Basic) -0.75 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 41.57 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 64.87 m3·mol-1 Chemaxon Polarizability 24.76 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9968 Blood Brain Barrier + 0.9573 Caco-2 permeable + 0.5532 P-glycoprotein substrate Non-substrate 0.7621 P-glycoprotein inhibitor I Non-inhibitor 0.8869 P-glycoprotein inhibitor II Non-inhibitor 0.9746 Renal organic cation transporter Non-inhibitor 0.7899 CYP450 2C9 substrate Non-substrate 0.8837 CYP450 2D6 substrate Non-substrate 0.8878 CYP450 3A4 substrate Non-substrate 0.6937 CYP450 1A2 substrate Inhibitor 0.8581 CYP450 2C9 inhibitor Non-inhibitor 0.8151 CYP450 2D6 inhibitor Non-inhibitor 0.9379 CYP450 2C19 inhibitor Non-inhibitor 0.6247 CYP450 3A4 inhibitor Inhibitor 0.7708 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5867 Ames test AMES toxic 0.6904 Carcinogenicity Non-carcinogens 0.8941 Biodegradation Not ready biodegradable 0.9966 Rat acute toxicity 2.7689 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8783 hERG inhibition (predictor II) Non-inhibitor 0.9288
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-001i-0010900000-1e7e551db33da38a374d Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0000900000-808915b4f41917f174a2 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0000900000-2f8abe1d6eb889b676ca Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0000900000-808915b4f41917f174a2 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0000900000-2f8abe1d6eb889b676ca Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0000900000-808915b4f41917f174a2 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0000900000-2f8abe1d6eb889b676ca Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 135.71236 predictedDeepCCS 1.0 (2019) [M+H]+ 138.10793 predictedDeepCCS 1.0 (2019) [M+Na]+ 144.13858 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCasein kinase II subunit alpha
- 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52