Identification
NameHexatantalum Dodecabromide
Accession NumberDB04119  (EXPT03019)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 2055.623
Monoisotopic: 2043.794105192
Chemical FormulaBr12H11Ta6
InChI KeyYWYIQTPPCOBSGN-UHFFFAOYSA-M
InChI
InChI=1S/12BrH.6Ta/h12*1H;;;;;;/q;;;;;;;;;;;;;;;;;+1/p-1
IUPAC Name
tantalum(1+) ion undecahydrobromide pentatantalum bromide
SMILES
Br.Br.Br.Br.Br.Br.Br.Br.Br.Br.Br.[Br-].[Ta].[Ta].[Ta].[Ta].[Ta].[Ta+]
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Calcium/calmodulin-dependent protein kinase type II subunit alphaProteinunknownNot AvailableHumanQ9UQM7 details
Ubiquitin-like modifier-activating enzyme 1ProteinunknownNot AvailableHumanP22314 details
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
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
logP0.8ChemAxon
pKa (Strongest Acidic)-8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity8.6 m3·mol-1ChemAxon
Polarizability3.36 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
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 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
ClassificationNot classified

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
Uniprot Name:
Calcium/calmodulin-dependent protein kinase type II subunit alpha
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
Uniprot Name:
Ubiquitin-like modifier-activating enzyme 1
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 ]
Drug created on June 13, 2005 07:24 / Updated on June 11, 2017 20:52