Tetrabromo-2-Benzotriazole

Identification

Name
Tetrabromo-2-Benzotriazole
Accession Number
DB04462  (EXPT03020)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 434.708
Monoisotopic: 430.690397635
Chemical Formula
C6HBr4N3
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCasein kinase II subunit alphaNot AvailableHuman
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

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
1694
PubChem Substance
46505214
ChemSpider
1631
BindingDB
11323
ChEMBL
CHEMBL177820
HET
TBS
PDB Entries
1j91 / 1p5e

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility0.01 mg/mLALOGPS
logP3.81ALOGPS
logP4.34ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)8.62ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area41.57 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity64.87 m3·mol-1ChemAxon
Polarizability24.76 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9968
Blood Brain Barrier+0.9573
Caco-2 permeable+0.5532
P-glycoprotein substrateNon-substrate0.7621
P-glycoprotein inhibitor INon-inhibitor0.8869
P-glycoprotein inhibitor IINon-inhibitor0.9746
Renal organic cation transporterNon-inhibitor0.7899
CYP450 2C9 substrateNon-substrate0.8837
CYP450 2D6 substrateNon-substrate0.8878
CYP450 3A4 substrateNon-substrate0.6937
CYP450 1A2 substrateInhibitor0.8581
CYP450 2C9 inhibitorNon-inhibitor0.8151
CYP450 2D6 inhibitorNon-inhibitor0.9379
CYP450 2C19 inhibitorNon-inhibitor0.6247
CYP450 3A4 inhibitorInhibitor0.7708
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5867
Ames testAMES toxic0.6904
CarcinogenicityNon-carcinogens0.8941
BiodegradationNot ready biodegradable0.9966
Rat acute toxicity2.7689 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8783
hERG inhibition (predictor II)Non-inhibitor0.9288
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Benzotriazole / Aryl bromide / Aryl halide / Benzenoid / Azole / Triazole / 1,2,3-triazole / Heteroaromatic compound / Azacycle / Organonitrogen compound
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
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
  1. 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]
  2. 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]
  3. 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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:28