2,8-bis[oxido(oxo)vanadio]-1,1,1,3,5,5,7,7,9,9,9-undecaoxopentavanadoxane-2,8-diium

Identification

Name
2,8-bis[oxido(oxo)vanadio]-1,1,1,3,5,5,7,7,9,9,9-undecaoxopentavanadoxane-2,8-diium
Accession Number
DB02681
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 660.5791
Monoisotopic: 660.511123543
Chemical Formula
O19V7
Synonyms
Not Available

Pharmacology

Pharmacology
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Indication
Not Available
Contraindications & Blackbox Warnings
Contraindications
Contraindications & Blackbox Warnings
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCyclin-dependent kinases regulatory subunit 1Not AvailableHumans
UUridine phosphorylaseNot AvailableEscherichia coli (strain K12)
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
Medicalerrors
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Toxicity
Not Available
Affected organisms
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
Not Available
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
Inorganic salts / Inorganic oxides
Substituents
Inorganic oxide / Inorganic salt / Orthovanadate
Molecular Framework
Not Available
External Descriptors
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
ONZDNYIINYVFKD-UHFFFAOYSA-N
InChI
InChI=1S/19O.7V/q;;;;;;;;;;;;;;;2*-1;2*+1;;;;;;;
IUPAC Name
2,8-bis[oxido(oxo)vanadio]-1,1,1,3,5,5,7,7,9,9,9-undecaoxopentavanadoxane-2,8-diium
SMILES
[O-][V](=O)[O+]([V](=O)O[V](=O)(=O)O[V](=O)(=O)[O+]([V]([O-])=O)[V](=O)(=O)=O)[V](=O)(=O)=O

References

General References
Not Available
PubChem Substance
46508307
ChemSpider
58829636
PDBe Ligand
V7O

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-5.5ChemAxon
pKa (Strongest Acidic)2.7ChemAxon
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area313.67 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity50.57 m3·mol-1ChemAxon
Polarizability33.91 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.5984
Blood Brain Barrier+0.9853
Caco-2 permeable-0.6579
P-glycoprotein substrateNon-substrate0.8684
P-glycoprotein inhibitor INon-inhibitor0.949
P-glycoprotein inhibitor IINon-inhibitor0.9596
Renal organic cation transporterNon-inhibitor0.9467
CYP450 2C9 substrateNon-substrate0.8832
CYP450 2D6 substrateNon-substrate0.8533
CYP450 3A4 substrateNon-substrate0.7131
CYP450 1A2 substrateNon-inhibitor0.8782
CYP450 2C9 inhibitorNon-inhibitor0.8658
CYP450 2D6 inhibitorNon-inhibitor0.9298
CYP450 2C19 inhibitorNon-inhibitor0.8442
CYP450 3A4 inhibitorNon-inhibitor0.9592
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9604
Ames testNon AMES toxic0.829
CarcinogenicityCarcinogens 0.6414
BiodegradationReady biodegradable0.7295
Rat acute toxicity2.6075 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.858
hERG inhibition (predictor II)Non-inhibitor0.9717
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

Drugtargets
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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Cyclin-dependent protein serine/threonine kinase regulator activity
Specific Function
Binds to the catalytic subunit of the cyclin dependent kinases and is essential for their biological function.
Gene Name
CKS1B
Uniprot ID
P61024
Uniprot Name
Cyclin-dependent kinases regulatory subunit 1
Molecular Weight
9660.14 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
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Uridine phosphorylase activity
Specific Function
Catalyzes the reversible phosphorylytic cleavage of uridine and deoxyuridine to uracil and ribose- or deoxyribose-1-phosphate. The produced molecules are then utilized as carbon and energy sources ...
Gene Name
udp
Uniprot ID
P12758
Uniprot Name
Uridine phosphorylase
Molecular Weight
27158.88 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 13:24 / Updated on August 01, 2020 13:45