NAV

Alpha-D-Glucose-1-Phosphate-6-Vanadate

Identification

Generic Name
Alpha-D-Glucose-1-Phosphate-6-Vanadate
DrugBank Accession Number
DB04397
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 359.0755
Monoisotopic: 358.958426067
Chemical Formula
C6H13O12PV
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UPhosphoglucomutase-1Not AvailableHumans
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
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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 organic compounds known as monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked to the carbohydrate unit.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Monosaccharide phosphates
Alternative Parents
Hexoses / Monoalkyl phosphates / Oxanes / Organic orthovanadates / Secondary alcohols / Polyols / Oxacyclic compounds / Organic transition metal salts / Organic oxides / Hydrocarbon derivatives
Substituents
Alcohol / Aliphatic heteromonocyclic compound / Alkyl phosphate / Hexose monosaccharide / Hydrocarbon derivative / Monoalkyl phosphate / Monosaccharide phosphate / Organic metal salt / Organic orthovanadate / Organic oxide
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
SYRDAPWACIANBN-DPXSRCRQSA-M
InChI
InChI=1S/C6H12O9P.H2O.2O.V/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13;;;;/h2-6,8-10H,1H2,(H2,11,12,13);1H2;;;/q-1;;;;+2/p-1/t2-,3-,4+,5-,6+;;;;/m0..../s1
IUPAC Name
{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxy)oxan-2-yl]methoxy}vanadiumoylol
SMILES
O[C@@H]1[C@@H](O)[C@H](CO[V](O)(=O)=O)O[C@H](OP(O)(O)=O)[C@H]1O

References

General References
Not Available
PubChem Compound
46936967
PubChem Substance
46507742
ChemSpider
58829632
BindingDB
50094936
PDBe Ligand
VG1

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
Water Solubility9.16 mg/mLALOGPS
logP-2.1ALOGPS
logP-5.9Chemaxon
logS-1.6ALOGPS
pKa (Strongest Acidic)-2Chemaxon
pKa (Strongest Basic)-3.6Chemaxon
Physiological Charge-3Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area200.28 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity51.03 m3·mol-1Chemaxon
Polarizability26.24 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9957
Blood Brain Barrier+0.842
Caco-2 permeable-0.7204
P-glycoprotein substrateNon-substrate0.6596
P-glycoprotein inhibitor INon-inhibitor0.8045
P-glycoprotein inhibitor IINon-inhibitor0.9904
Renal organic cation transporterNon-inhibitor0.9125
CYP450 2C9 substrateNon-substrate0.8175
CYP450 2D6 substrateNon-substrate0.8338
CYP450 3A4 substrateNon-substrate0.5803
CYP450 1A2 substrateNon-inhibitor0.9038
CYP450 2C9 inhibitorNon-inhibitor0.886
CYP450 2D6 inhibitorNon-inhibitor0.9124
CYP450 2C19 inhibitorNon-inhibitor0.8769
CYP450 3A4 inhibitorNon-inhibitor0.9684
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9829
Ames testNon AMES toxic0.7292
CarcinogenicityNon-carcinogens0.9167
BiodegradationReady biodegradable0.6315
Rat acute toxicity2.2511 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9011
hERG inhibition (predictor II)Non-inhibitor0.8974
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Targets

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Details1. Phosphoglucomutase-1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Phosphoglucomutase activity
Specific Function
This enzyme participates in both the breakdown and synthesis of glucose.
Gene Name
PGM1
Uniprot ID
P36871
Uniprot Name
Phosphoglucomutase-1
Molecular Weight
61448.575 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]
  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. [Article]

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