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Identification
NameHexatantalum Dodecabromide
Accession NumberDB04119  (EXPT03019)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 2044.535
Monoisotopic: 2032.70802984
Chemical FormulaBr12Ta6
InChI KeyCJVLLWDZYINSDB-UHFFFAOYSA-N
InChI
InChI=1S/12Br.6Ta
IUPAC Name
SMILES
[Ta]1234567[Br][Ta]1189%10%11[Br][Ta]2112%12%13%14([Ta]33([Br]4)([Br]1)[Ta]821([Br][Ta]5931([Br]%12)([Br]6)[Br]%10)([Br]%13)([Br]%14)[Br]%11)[Br]7
Taxonomy
DescriptionThis compound belongs to the class of inorganic compounds known as transition metal bromides. These are inorganic compounds in which the largest halogen atom is Bromine, and the heaviest metal atom a transition metal.
KingdomInorganic compounds
Super ClassMixed metal/non-metal compounds
ClassTransition metal salts
Sub ClassTransition metal bromides
Direct ParentTransition metal bromides
Alternative Parents
Substituents
  • Transition metal bromide
  • Inorganic hydride
  • Acyclic compound
Molecular FrameworkAcyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
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+0.9955
Blood Brain Barrier+0.9508
Caco-2 permeable-0.5414
P-glycoprotein substrateNon-substrate0.7212
P-glycoprotein inhibitor INon-inhibitor0.8442
P-glycoprotein inhibitor IINon-inhibitor0.7937
Renal organic cation transporterNon-inhibitor0.7708
CYP450 2C9 substrateNon-substrate0.8309
CYP450 2D6 substrateNon-substrate0.7885
CYP450 3A4 substrateNon-substrate0.6092
CYP450 1A2 substrateNon-inhibitor0.5383
CYP450 2C9 substrateNon-inhibitor0.5881
CYP450 2D6 substrateNon-inhibitor0.8194
CYP450 2C19 substrateNon-inhibitor0.5315
CYP450 3A4 substrateNon-inhibitor0.5209
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7009
Ames testAMES toxic0.6455
CarcinogenicityNon-carcinogens0.835
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.7873 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9809
hERG inhibition (predictor II)Non-inhibitor0.8377
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
logP11.22ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity104.82 m3·mol-1ChemAxon
Polarizability21.2 Å3ChemAxon
Number of Rings19ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Calcium/calmodulin-dependent protein kinase type II subunit alpha

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Calcium/calmodulin-dependent protein kinase type II subunit alpha Q9UQM7 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed
  3. 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

2. Ubiquitin-like modifier-activating enzyme 1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Ubiquitin-like modifier-activating enzyme 1 P22314 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed
  3. 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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:23