Cyclo-Tetrametavanadate

Identification

Name
Cyclo-Tetrametavanadate
Accession Number
DB02147  (EXPT03213)
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: 395.7588
Monoisotopic: 395.714830164
Chemical Formula
O12V4
InChI Key
ACTPEXQBEHJTBO-UHFFFAOYSA-N
InChI
InChI=1S/12O.4V/q;;;;;;;;4*-1;;;;
IUPAC Name
tetraoxocyclotetravanadoxane-2,4,6,8-tetrakis(olate)
SMILES
[O-][V]1(=O)O[V]([O-])(=O)O[V]([O-])(=O)O[V]([O-])(=O)O1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UMono-ADP-ribosyltransferase C3Not AvailableClostridium botulinum D phage
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
3393379
PubChem Substance
46505756
ChemSpider
2638079
ChEBI
46272
HET
V4O
PDB Entries
1l7v / 1uzi

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
logP-2.5ChemAxon
pKa (Strongest Acidic)11.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area197.44 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity16.94 m3·mol-1ChemAxon
Polarizability20.01 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.5815
Blood Brain Barrier+0.9847
Caco-2 permeable-0.5834
P-glycoprotein substrateNon-substrate0.8147
P-glycoprotein inhibitor INon-inhibitor0.9323
P-glycoprotein inhibitor IINon-inhibitor0.9814
Renal organic cation transporterNon-inhibitor0.9492
CYP450 2C9 substrateNon-substrate0.8748
CYP450 2D6 substrateNon-substrate0.8276
CYP450 3A4 substrateNon-substrate0.6912
CYP450 1A2 substrateNon-inhibitor0.793
CYP450 2C9 inhibitorNon-inhibitor0.8495
CYP450 2D6 inhibitorNon-inhibitor0.9138
CYP450 2C19 inhibitorNon-inhibitor0.8316
CYP450 3A4 inhibitorNon-inhibitor0.918
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9874
Ames testNon AMES toxic0.7618
CarcinogenicityNon-carcinogens0.7645
BiodegradationNot ready biodegradable0.8169
Rat acute toxicity2.6313 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8398
hERG inhibition (predictor II)Non-inhibitor0.979
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

Description
This compound belongs to the class of inorganic compounds known as miscellaneous orthovanadates. These are inorganic compounds in which the largest metallic oxoanion is orthovanadate, to which either no atom or a non metal atom is bonded.
Kingdom
Inorganic compounds
Super Class
Mixed metal/non-metal compounds
Class
Miscellaneous mixed metal/non-metals
Sub Class
Miscellaneous metallic oxoanionic compounds
Direct Parent
Miscellaneous orthovanadates
Alternative Parents
Metalloheterocyclic compounds / Inorganic salts / Inorganic oxides
Substituents
Orthovanadate / Metalloheterocycle / Inorganic oxide / Inorganic salt
Molecular Framework
Not Available
External Descriptors
vanadium oxoanion (CHEBI:46272)

Targets

Kind
Protein
Organism
Clostridium botulinum D phage
Pharmacological action
Unknown
General Function
Transferase activity, transferring pentosyl groups
Specific Function
ADP-ribosylates eukaryotic Rho and Rac proteins on an asparagine residue.
Gene Name
C3
Uniprot ID
P15879
Uniprot Name
Mono-ADP-ribosyltransferase C3
Molecular Weight
27840.92 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]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 14:53