S-METHYL-4,5,6,7-TETRABROMO-BENZIMIDAZOLE

Identification

Name
S-METHYL-4,5,6,7-TETRABROMO-BENZIMIDAZOLE
Accession Number
DB04720
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: 479.812
Monoisotopic: 475.682869416
Chemical Formula
C8H4Br4N2S
InChI Key
ZIGJZZDDPXRGTL-UHFFFAOYSA-N
InChI
InChI=1S/C8H4Br4N2S/c1-15-8-13-6-4(11)2(9)3(10)5(12)7(6)14-8/h1H3,(H,13,14)
IUPAC Name
4,5,6,7-tetrabromo-2-(methylsulfanyl)-1H-1,3-benzodiazole
SMILES
CSC1=NC2=C(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
5326977
PubChem Substance
46505950
ChemSpider
4484253
ChEMBL
CHEMBL222476
HET
K37
PDB Entries
1zog

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 Solubility0.00131 mg/mLALOGPS
logP4.88ALOGPS
logP5.65ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)8.94ChemAxon
pKa (Strongest Basic)3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area28.68 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity77.69 m3·mol-1ChemAxon
Polarizability31.13 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9863
Blood Brain Barrier+0.9316
Caco-2 permeable+0.5214
P-glycoprotein substrateNon-substrate0.7179
P-glycoprotein inhibitor INon-inhibitor0.771
P-glycoprotein inhibitor IINon-inhibitor0.9254
Renal organic cation transporterNon-inhibitor0.7732
CYP450 2C9 substrateNon-substrate0.8449
CYP450 2D6 substrateNon-substrate0.8615
CYP450 3A4 substrateNon-substrate0.7172
CYP450 1A2 substrateInhibitor0.9543
CYP450 2C9 inhibitorInhibitor0.6369
CYP450 2D6 inhibitorNon-inhibitor0.9305
CYP450 2C19 inhibitorInhibitor0.7927
CYP450 3A4 inhibitorInhibitor0.5788
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8853
Ames testNon AMES toxic0.738
CarcinogenicityNon-carcinogens0.9532
BiodegradationNot ready biodegradable0.9959
Rat acute toxicity2.6015 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9539
hERG inhibition (predictor II)Non-inhibitor0.9075
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
Alkylarylthioethers / Benzenoids / Aryl bromides / Imidazoles / Heteroaromatic compounds / Sulfenyl compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organobromides
show 1 more
Substituents
Benzimidazole / Aryl thioether / Alkylarylthioether / Aryl bromide / Aryl halide / Benzenoid / Azole / Imidazole / Heteroaromatic compound / Thioether
show 10 more
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