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Identification
NameS-METHYL-4,5,6,7-TETRABROMO-BENZIMIDAZOLE
Accession NumberDB04720
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 479.812
Monoisotopic: 475.682869416
Chemical FormulaC8H4Br4N2S
InChI KeyInChIKey=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
Taxonomy
DescriptionThis 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).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzimidazoles
Sub ClassNot Available
Direct ParentBenzimidazoles
Alternative Parents
Substituents
  • Benzimidazole
  • Alkylarylthioether
  • Bromobenzene
  • Benzenoid
  • Aryl halide
  • Aryl bromide
  • Heteroaromatic compound
  • Imidazole
  • Azole
  • Azacycle
  • Sulfenyl compound
  • Thioether
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Organobromide
  • Organohalogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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 FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot 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 serine or threonine. Regulates numerous cellular processes, such as cell cycle progression, apoptosis and transcription, as well as viral infection. May act as a regulatory node which integrates and coor...
Gene Name:
CSNK2A1
Uniprot ID:
P68400
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 ]
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Drug created on September 11, 2007 11:49 / Updated on September 16, 2013 17:25