N1,N2-ETHYLENE-2-METHYLAMINO-4,5,6,7-TETRABROMO-BENZIMIDAZOLE

Identification

Name
N1,N2-ETHYLENE-2-METHYLAMINO-4,5,6,7-TETRABROMO-BENZIMIDAZOLE
Accession Number
DB04721
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: 488.799
Monoisotopic: 484.737347827
Chemical Formula
C10H7Br4N3
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[6.4.0.0²,⁶]dodeca-1(12),6,8,10-tetraene
SMILES
CN1CCN2C1=NC1=C(Br)C(Br)=C(Br)C(Br)=C21

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
5326978
PubChem Substance
46505860
ChemSpider
4484254
HET
K44
PDB Entries
1zoh

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 Solubility0.0464 mg/mLALOGPS
logP4.45ALOGPS
logP5.18ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)4.79ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area21.06 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity82.29 m3·mol-1ChemAxon
Polarizability32.85 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9536
Caco-2 permeable+0.6958
P-glycoprotein substrateSubstrate0.6959
P-glycoprotein inhibitor INon-inhibitor0.6616
P-glycoprotein inhibitor IINon-inhibitor0.757
Renal organic cation transporterInhibitor0.7414
CYP450 2C9 substrateNon-substrate0.8739
CYP450 2D6 substrateNon-substrate0.7067
CYP450 3A4 substrateSubstrate0.5441
CYP450 1A2 substrateInhibitor0.6801
CYP450 2C9 inhibitorNon-inhibitor0.7802
CYP450 2D6 inhibitorNon-inhibitor0.8385
CYP450 2C19 inhibitorNon-inhibitor0.6412
CYP450 3A4 inhibitorNon-inhibitor0.7303
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5781
Ames testNon AMES toxic0.6896
CarcinogenicityNon-carcinogens0.9608
BiodegradationNot ready biodegradable0.9888
Rat acute toxicity2.6705 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5
hERG inhibition (predictor II)Non-inhibitor0.6083
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 / N-substituted imidazoles / Benzenoids / Aryl bromides / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organobromides / Hydrocarbon derivatives
Substituents
Benzimidazole / Dialkylarylamine / Aryl bromide / Aryl halide / Benzenoid / N-substituted imidazole / Azole / Heteroaromatic compound / 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