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Identification
NameHexatantalum Dodecabromide
Accession NumberDB04119  (EXPT03019)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot 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
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
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+0.9955
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 inhibitorNon-inhibitor0.5881
CYP450 2D6 inhibitorNon-inhibitor0.8194
CYP450 2C19 inhibitorNon-inhibitor0.5315
CYP450 3A4 inhibitorNon-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
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
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 ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
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:
CaM-kinase II (CAMK2) is a prominent kinase in the central nervous system that may function in long-term potentiation and neurotransmitter release. Member of the NMDAR signaling complex in excitatory synapses it may regulate NMDAR-dependent potentiation of the AMPAR and synaptic plasticity (By similarity).
Gene Name:
CAMK2A
Uniprot ID:
Q9UQM7
Molecular Weight:
54087.265 Da
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:17139284 ]
  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:17016423 ]
  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:10592235 ]
Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Ubiquitin-protein transferase activity
Specific Function:
Catalyzes the first step in ubiquitin conjugation to mark cellular proteins for degradation through the ubiquitin-proteasome system (PubMed:1606621, PubMed:1447181). Activates ubiquitin by first adenylating its C-terminal glycine residue with ATP, and thereafter linking this residue to the side chain of a cysteine residue in E1, yielding a ubiquitin-E1 thioester and free AMP (PubMed:1447181). E...
Gene Name:
UBA1
Uniprot ID:
P22314
Molecular Weight:
117848.075 Da
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:17139284 ]
  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:17016423 ]
  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:10592235 ]
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:23