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

Identification

Generic Name
S-METHYL-4,5,6,7-TETRABROMO-BENZIMIDAZOLE
DrugBank Accession Number
DB04720
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 479.812
Monoisotopic: 475.682869416
Chemical Formula
C8H4Br4N2S
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCasein kinase II subunit alphaNot AvailableHumans
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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
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
Alkylarylthioether / Aromatic heteropolycyclic compound / Aryl bromide / Aryl halide / Aryl thioether / Azacycle / Azole / Benzenoid / Benzimidazole / Heteroaromatic compound
show 10 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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

References

General References
Not Available
PubChem Compound
5326977
PubChem Substance
46505950
ChemSpider
4484253
ChEMBL
CHEMBL222476
ZINC
ZINC000012504480
PDBe Ligand
K37
PDB Entries
1zog

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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-MSsplash10-002b-3003900000-71b398e61bc341a25c47
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0000900000-b014fb7ca23df0413dac
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-1000900000-db8f6bfb0b0968d2fa2c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0000900000-bf3fabd5e1b248f32212
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0003900000-e1927ce4744c9e48fc9b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-d5381b1fb0e20d4d8cfd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-d5381b1fb0e20d4d8cfd
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-149.24211
predicted
DeepCCS 1.0 (2019)
[M+H]+151.60011
predicted
DeepCCS 1.0 (2019)
[M+Na]+157.69325
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Humans
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. [Article]

Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52