2-Deoxy-2-Amino Glucitol-6-Phosphate

Identification

Generic Name
2-Deoxy-2-Amino Glucitol-6-Phosphate
DrugBank Accession Number
DB02445
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 261.1669
Monoisotopic: 261.061353005
Chemical Formula
C6H16NO8P
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGlucosamine-6-phosphate isomerase 1Not AvailableHumans
UGlucosamine-6-phosphate deaminaseNot AvailableEscherichia coli (strain K12)
UGlutamine--fructose-6-phosphate aminotransferase [isomerizing]Not 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

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 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
Monoalkyl phosphates / 1,3-aminoalcohols / Secondary alcohols / 1,2-aminoalcohols / Polyols / Primary alcohols / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives
Substituents
1,2-aminoalcohol / 1,3-aminoalcohol / Alcohol / Aliphatic acyclic compound / Alkyl phosphate / Amine / Hydrocarbon derivative / Monoalkyl phosphate / Monosaccharide phosphate / Organic nitrogen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
LBNVXZROMBUNNQ-SLPGGIOYSA-N
InChI
InChI=1S/C6H16NO8P/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h3-6,8-11H,1-2,7H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1
IUPAC Name
{[(2R,3S,4R,5S)-5-amino-2,3,4,6-tetrahydroxyhexyl]oxy}phosphonic acid
SMILES
[H][C@](N)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)COP(O)(O)=O

References

General References
Not Available
PubChem Compound
446113
PubChem Substance
46505743
ChemSpider
393555
ChEMBL
CHEMBL396380
ZINC
ZINC000003870803
PDBe Ligand
AGP
PDB Entries
1hor / 1mos / 1ne7 / 2zj4 / 6svo

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 Solubility25.5 mg/mLALOGPS
logP-2.7ALOGPS
logP-5ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)1.49ChemAxon
pKa (Strongest Basic)8.61ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area173.7 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity50.93 m3·mol-1ChemAxon
Polarizability22.33 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9157
Blood Brain Barrier-0.695
Caco-2 permeable-0.6873
P-glycoprotein substrateNon-substrate0.7161
P-glycoprotein inhibitor INon-inhibitor0.8641
P-glycoprotein inhibitor IINon-inhibitor0.9725
Renal organic cation transporterNon-inhibitor0.929
CYP450 2C9 substrateNon-substrate0.8302
CYP450 2D6 substrateNon-substrate0.8015
CYP450 3A4 substrateNon-substrate0.6834
CYP450 1A2 substrateNon-inhibitor0.8851
CYP450 2C9 inhibitorNon-inhibitor0.8973
CYP450 2D6 inhibitorNon-inhibitor0.902
CYP450 2C19 inhibitorNon-inhibitor0.8688
CYP450 3A4 inhibitorNon-inhibitor0.8981
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9748
Ames testNon AMES toxic0.7336
CarcinogenicityNon-carcinogens0.8143
BiodegradationNot ready biodegradable0.673
Rat acute toxicity1.9752 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9407
hERG inhibition (predictor II)Non-inhibitor0.8911
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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
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
Hydrolase activity
Specific Function
Seems to trigger calcium oscillations in mammalian eggs. These oscillations serve as the essential trigger for egg activation and early development of the embryo (By similarity).
Gene Name
GNPDA1
Uniprot ID
P46926
Uniprot Name
Glucosamine-6-phosphate isomerase 1
Molecular Weight
32668.29 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]
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Identical protein binding
Specific Function
Catalyzes the reversible isomerization-deamination of glucosamine 6-phosphate (GlcN6P) to form fructose 6-phosphate (Fru6P) and ammonium ion.
Gene Name
nagB
Uniprot ID
P0A759
Uniprot Name
Glucosamine-6-phosphate deaminase
Molecular Weight
29774.005 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]
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Glutamine-fructose-6-phosphate transaminase (isomerizing) activity
Specific Function
Catalyzes the first step in hexosamine metabolism, converting fructose-6P into glucosamine-6P using glutamine as a nitrogen source.
Gene Name
glmS
Uniprot ID
P17169
Uniprot Name
Glutamine--fructose-6-phosphate aminotransferase [isomerizing]
Molecular Weight
66893.7 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 July 02, 2020 13:16