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Identification
NameHexatantalum Dodecabromide
Accession NumberDB04119  (EXPT03019)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 2044.535
Monoisotopic: 2032.70802984
Chemical FormulaBr12Ta6
InChI KeyInChIKey=CJVLLWDZYINSDB-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
Mass SpecNot Available
Taxonomy
KingdomNot Available
SuperclassNot Available
ClassNot Available
SubclassNot Available
Direct parentNot Available
Alternative parentsNot Available
SubstituentsNot Available
Classification descriptionNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
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
Property Value Probability
Human Intestinal Absorption + 0.9955
Blood Brain Barrier + 0.9508
Caco-2 permeable - 0.5414
P-glycoprotein substrate Non-substrate 0.7212
P-glycoprotein inhibitor I Non-inhibitor 0.8442
P-glycoprotein inhibitor II Non-inhibitor 0.7937
Renal organic cation transporter Non-inhibitor 0.7708
CYP450 2C9 substrate Non-substrate 0.8309
CYP450 2D6 substrate Non-substrate 0.7885
CYP450 3A4 substrate Non-substrate 0.6092
CYP450 1A2 substrate Non-inhibitor 0.5383
CYP450 2C9 substrate Non-inhibitor 0.5881
CYP450 2D6 substrate Non-inhibitor 0.8194
CYP450 2C19 substrate Non-inhibitor 0.5315
CYP450 3A4 substrate Non-inhibitor 0.5209
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7009
Ames test AMES toxic 0.6455
Carcinogenicity Non-carcinogens 0.835
Biodegradation Not ready biodegradable 1.0
Rat acute toxicity 2.7873 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9809
hERG inhibition (predictor II) Non-inhibitor 0.8377
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 area0ChemAxon
rotatable bond count0ChemAxon
refractivity104.82ChemAxon
polarizability21.2ChemAxon
number of rings19ChemAxon
bioavailability0ChemAxon
rule of fiveNoChemAxon
Ghose filterNoChemAxon
Veber's ruleYesChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Substance46506269
HETTBR
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

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

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