Hexatantalum Dodecabromide

Identification

Name
Hexatantalum Dodecabromide
Accession Number
DB04119  (EXPT03019)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 2055.623
Monoisotopic: 2043.794105192
Chemical Formula
Br12H11Ta6
InChI Key
YWYIQTPPCOBSGN-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

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCalcium/calmodulin-dependent protein kinase type II subunit alphaNot AvailableHuman
UUbiquitin-like modifier-activating enzyme 1Not AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
131704268
PubChem Substance
46506269
HET
TBR
PDB Entries
1dd4 / 1hkx / 1z7l / 2bvl / 3c0v / 3en9 / 3enh / 3ott / 3rwr / 3rzs
show 7 more

Clinical Trials

Clinical Trials
Not Available

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
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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Classification
Not 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 excitato...
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 ad...
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 December 01, 2017 15:23