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Identification
NameCyclo-Tetrametavanadate
Accession NumberDB02147  (EXPT03213)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers 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
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 395.7588
Monoisotopic: 395.714830164
Chemical FormulaO12V4
InChI KeyInChIKey=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
Taxonomy
DescriptionThis 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.
KingdomInorganic compounds
Super ClassMixed metal/non-metal compounds
ClassMiscellaneous mixed metal/non-metals
Sub ClassMiscellaneous metallic oxoanionic compounds
Direct ParentMiscellaneous orthovanadates
Alternative Parents
Substituents
  • Orthovanadate
  • Oxacycle
  • Metalloheterocycle
  • Inorganic oxide
  • Heteromonocyclic compound
Molecular FrameworkHeteromonocyclic compounds
External Descriptors
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+0.5815
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 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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 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
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
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 ]
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:17