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

Identification

Generic Name
DIMETHYL-(4,5,6,7-TETRABROMO-1H-BENZOIMIDAZOL-2-YL)-AMINE
DrugBank Accession Number
DB04719
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 476.788
Monoisotopic: 472.737347827
Chemical Formula
C9H7Br4N3
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
Dialkylarylamines / Benzenoids / Aryl bromides / Aminoimidazoles / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organobromides / Hydrocarbon derivatives
Substituents
Aminoimidazole / Aromatic heteropolycyclic compound / Aryl bromide / Aryl halide / Azacycle / Azole / Benzenoid / Benzimidazole / Dialkylarylamine / Heteroaromatic compound
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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

References

General References
Not Available
PubChem Compound
5326976
PubChem Substance
46505025
ChemSpider
4484252
BindingDB
50156670
ChEMBL
CHEMBL376505
ZINC
ZINC000008830553
PDBe Ligand
K25
PDB Entries
1zoe / 4u7f / 4u7h

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 Solubility0.00565 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-MSsplash10-0007-6005900000-8d726de23f27fa95e17c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0000900000-402ff022e21bdc397601
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0000900000-b5fb7fbb89c408988b6b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0000900000-99246c4a6f09208c6ecd
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00fr-8000900000-bbc515243860ecb40b1a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05fr-0000900000-b2dd070eece7e50ca60c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-7092adcc24094faa8edf
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]-152.92082
predicted
DeepCCS 1.0 (2019)
[M+H]+155.27882
predicted
DeepCCS 1.0 (2019)
[M+Na]+161.37196
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