N1,N2-ETHYLENE-2-METHYLAMINO-4,5,6,7-TETRABROMO-BENZIMIDAZOLE
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Identification
- Generic Name
- N1,N2-ETHYLENE-2-METHYLAMINO-4,5,6,7-TETRABROMO-BENZIMIDAZOLE
- DrugBank Accession Number
- DB04721
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 488.799
Monoisotopic: 484.737347827 - Chemical Formula
- C10H7Br4N3
- 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 / N-substituted imidazoles / Benzenoids / Aryl bromides / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organobromides / Hydrocarbon derivatives
- Substituents
- Aromatic heteropolycyclic compound / Aryl bromide / Aryl halide / Azacycle / Azole / Benzenoid / Benzimidazole / Dialkylarylamine / 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
- QHCZROILDUNGRT-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H7Br4N3/c1-16-2-3-17-9-7(14)5(12)4(11)6(13)8(9)15-10(16)17/h2-3H2,1H3
- IUPAC Name
- 9,10,11,12-tetrabromo-5-methyl-2,5,7-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),6,8,10-tetraene
- SMILES
- CN1CCN2C1=NC1=C(Br)C(Br)=C(Br)C(Br)=C21
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5326978
- PubChem Substance
- 46505860
- ChemSpider
- 4484254
- ZINC
- ZINC000012504481
- PDBe Ligand
- K44
- PDB Entries
- 1zoh
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 0.0464 mg/mL ALOGPS logP 4.45 ALOGPS logP 5.18 Chemaxon logS -4 ALOGPS pKa (Strongest Basic) 4.51 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 21.06 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 82.29 m3·mol-1 Chemaxon Polarizability 32.85 Å3 Chemaxon Number of Rings 3 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 + 1.0 Blood Brain Barrier + 0.9536 Caco-2 permeable + 0.6958 P-glycoprotein substrate Substrate 0.6959 P-glycoprotein inhibitor I Non-inhibitor 0.6616 P-glycoprotein inhibitor II Non-inhibitor 0.757 Renal organic cation transporter Inhibitor 0.7414 CYP450 2C9 substrate Non-substrate 0.8739 CYP450 2D6 substrate Non-substrate 0.7067 CYP450 3A4 substrate Substrate 0.5441 CYP450 1A2 substrate Inhibitor 0.6801 CYP450 2C9 inhibitor Non-inhibitor 0.7802 CYP450 2D6 inhibitor Non-inhibitor 0.8385 CYP450 2C19 inhibitor Non-inhibitor 0.6412 CYP450 3A4 inhibitor Non-inhibitor 0.7303 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5781 Ames test Non AMES toxic 0.6896 Carcinogenicity Non-carcinogens 0.9608 Biodegradation Not ready biodegradable 0.9888 Rat acute toxicity 2.6705 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.5 hERG inhibition (predictor II) Non-inhibitor 0.6083
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a6r-8001900000-8c047c44ff8435a85b20 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0000900000-dd1f46cbef06c752fb96 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0000900000-7eee6189e86a15f0d602 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0000900000-cf829a5f278c6bab5161 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-33c0636e9fbf6f3b242e Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-1000900000-7a2cb076fcb6cb5e4a84 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-1f0282ff0aa5cc6cfbfd 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]- 154.77585 predictedDeepCCS 1.0 (2019) [M+H]+ 157.13385 predictedDeepCCS 1.0 (2019) [M+Na]+ 163.227 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