DIMETHYL-(4,5,6,7-TETRABROMO-1H-BENZOIMIDAZOL-2-YL)-AMINE

Identification

Name
DIMETHYL-(4,5,6,7-TETRABROMO-1H-BENZOIMIDAZOL-2-YL)-AMINE
Accession Number
DB04719
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: 476.788
Monoisotopic: 472.737347827
Chemical Formula
C9H7Br4N3
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

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
5326976
PubChem Substance
46505025
ChemSpider
4484252
BindingDB
50156670
ChEMBL
CHEMBL376505
HET
K25
PDB Entries
1zoe / 4u7f / 4u7h

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 Solubility0.00565 mg/mLALOGPS
logP4.52ALOGPS
logP5.13ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)10.77ChemAxon
pKa (Strongest Basic)5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area31.92 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity79.36 m3·mol-1ChemAxon
Polarizability31.53 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9973
Blood Brain Barrier+0.8734
Caco-2 permeable+0.6437
P-glycoprotein substrateNon-substrate0.5979
P-glycoprotein inhibitor INon-inhibitor0.7676
P-glycoprotein inhibitor IINon-inhibitor0.633
Renal organic cation transporterNon-inhibitor0.7258
CYP450 2C9 substrateNon-substrate0.8882
CYP450 2D6 substrateNon-substrate0.8148
CYP450 3A4 substrateNon-substrate0.5301
CYP450 1A2 substrateInhibitor0.921
CYP450 2C9 inhibitorNon-inhibitor0.687
CYP450 2D6 inhibitorNon-inhibitor0.6693
CYP450 2C19 inhibitorInhibitor0.5159
CYP450 3A4 inhibitorInhibitor0.738
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8639
Ames testAMES toxic0.7788
CarcinogenicityNon-carcinogens0.9023
BiodegradationNot ready biodegradable1.0
Rat acute toxicity3.1287 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8192
hERG inhibition (predictor II)Non-inhibitor0.6805
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 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
Benzimidazole / Dialkylarylamine / Aminoimidazole / Aryl bromide / Aryl halide / Benzenoid / Heteroaromatic compound / Azole / Imidazole / Azacycle
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. 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 September 11, 2007 11:49 / Updated on December 01, 2017 15:31