Cyclo-Tetrametavanadate

Identification

Generic Name
Cyclo-Tetrametavanadate
DrugBank Accession Number
DB02147
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 395.7588
Monoisotopic: 395.714830164
Chemical Formula
O12V4
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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Avoid life-threatening adverse drug events & improve clinical decision support.
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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

Adverse Effects
Adverseeffects
Improve decision support & research outcomes
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
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
Inorganic oxide / Inorganic salt / Metalloheterocycle / Orthovanadate
Molecular Framework
Not Available
External Descriptors
vanadium oxoanion (CHEBI:46272)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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

References

General References
Not Available
PubChem Compound
3393379
PubChem Substance
46505756
ChemSpider
2638079
ChEBI
46272
PDBe Ligand
V4O
PDB Entries
1l7v / 1uzi

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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

Targets

Drugtargets2
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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. [Article]
  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. [Article]

Drug created on June 13, 2005 13:24 / Updated on June 12, 2020 16:52