DIMETHYL-(4,5,6,7-TETRABROMO-1H-BENZOIMIDAZOL-2-YL)-AMINE
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Identification
- Generic Name
- DIMETHYL-(4,5,6,7-TETRABROMO-1H-BENZOIMIDAZOL-2-YL)-AMINE
- DrugBank Accession Number
- DB04719
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 476.788
Monoisotopic: 472.737347827 - Chemical Formula
- C9H7Br4N3
- 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 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
- Dialkylarylamines / Benzenoids / Aryl bromides / Aminoimidazoles / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organobromides / Hydrocarbon derivatives
- Substituents
- Aminoimidazole / Aromatic heteropolycyclic compound / Aryl bromide / Aryl halide / Azacycle / Azole / Benzenoid / Benzimidazole / Dialkylarylamine / Heteroaromatic compound
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- SLPJGDQJLTYWCI-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H7Br4N3/c1-16(2)9-14-7-5(12)3(10)4(11)6(13)8(7)15-9/h1-2H3,(H,14,15)
- IUPAC Name
- 4,5,6,7-tetrabromo-N,N-dimethyl-1H-1,3-benzodiazol-2-amine
- SMILES
- CN(C)C1=NC2=C(Br)C(Br)=C(Br)C(Br)=C2N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5326976
- PubChem Substance
- 46505025
- ChemSpider
- 4484252
- BindingDB
- 50156670
- ChEMBL
- CHEMBL376505
- ZINC
- ZINC000008830553
- PDBe Ligand
- K25
- PDB Entries
- 1zoe / 4u7f / 4u7h
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 0.00565 mg/mL ALOGPS logP 4.52 ALOGPS logP 5.13 Chemaxon logS -4.9 ALOGPS pKa (Strongest Acidic) 10.77 Chemaxon pKa (Strongest Basic) 5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 31.92 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 79.36 m3·mol-1 Chemaxon Polarizability 31.53 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9973 Blood Brain Barrier + 0.8734 Caco-2 permeable + 0.6437 P-glycoprotein substrate Non-substrate 0.5979 P-glycoprotein inhibitor I Non-inhibitor 0.7676 P-glycoprotein inhibitor II Non-inhibitor 0.633 Renal organic cation transporter Non-inhibitor 0.7258 CYP450 2C9 substrate Non-substrate 0.8882 CYP450 2D6 substrate Non-substrate 0.8148 CYP450 3A4 substrate Non-substrate 0.5301 CYP450 1A2 substrate Inhibitor 0.921 CYP450 2C9 inhibitor Non-inhibitor 0.687 CYP450 2D6 inhibitor Non-inhibitor 0.6693 CYP450 2C19 inhibitor Inhibitor 0.5159 CYP450 3A4 inhibitor Inhibitor 0.738 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8639 Ames test AMES toxic 0.7788 Carcinogenicity Non-carcinogens 0.9023 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 3.1287 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8192 hERG inhibition (predictor II) Non-inhibitor 0.6805
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0007-6005900000-8d726de23f27fa95e17c Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0000900000-402ff022e21bdc397601 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0000900000-b5fb7fbb89c408988b6b Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0000900000-99246c4a6f09208c6ecd Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00fr-8000900000-bbc515243860ecb40b1a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-05fr-0000900000-b2dd070eece7e50ca60c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-7092adcc24094faa8edf 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]- 152.92082 predictedDeepCCS 1.0 (2019) [M+H]+ 155.27882 predictedDeepCCS 1.0 (2019) [M+Na]+ 161.37196 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
- 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