Glucosamine 4-Phosphate

Identification

Name
Glucosamine 4-Phosphate
Accession Number
DB02865  (EXPT01634)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
Not Available
Weight
Average: 259.151
Monoisotopic: 259.045702941
Chemical Formula
C6H14NO8P
InChI Key
QWDBGVNDGYUIAC-QZABAPFNSA-N
InChI
InChI=1S/C6H14NO8P/c7-3-4(9)5(15-16(11,12)13)2(1-8)14-6(3)10/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6-/m1/s1
IUPAC Name
{[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}phosphonic acid
SMILES
N[C@H]1[C@H](O)O[C@H](CO)[C@@H](OP(O)(O)=O)[C@@H]1O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UFerrichrome-iron receptorNot 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
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

References

General References
Not Available
External Links
PubChem Compound
448057
PubChem Substance
46509132
ChemSpider
394980
ZINC
ZINC000005830009
PDBe Ligand
Z9M
PDB Entries
4odt / 4odv / 5fvn / 5nur / 6c5h / 6c5j / 6c5k

Clinical Trials

Clinical Trials
Not Available

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 Solubility38.6 mg/mLALOGPS
logP-2.6ALOGPS
logP-4.2ChemAxon
logS-0.83ALOGPS
pKa (Strongest Acidic)0.93ChemAxon
pKa (Strongest Basic)8.53ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area162.7 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity48.45 m3·mol-1ChemAxon
Polarizability21.32 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.9957
Blood Brain Barrier-0.7803
Caco-2 permeable-0.6782
P-glycoprotein substrateNon-substrate0.7995
P-glycoprotein inhibitor INon-inhibitor0.8377
P-glycoprotein inhibitor IINon-inhibitor0.9847
Renal organic cation transporterNon-inhibitor0.9362
CYP450 2C9 substrateNon-substrate0.767
CYP450 2D6 substrateNon-substrate0.8208
CYP450 3A4 substrateNon-substrate0.6155
CYP450 1A2 substrateNon-inhibitor0.8662
CYP450 2C9 inhibitorNon-inhibitor0.8893
CYP450 2D6 inhibitorNon-inhibitor0.8963
CYP450 2C19 inhibitorNon-inhibitor0.8541
CYP450 3A4 inhibitorNon-inhibitor0.9607
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9638
Ames testNon AMES toxic0.6596
CarcinogenicityNon-carcinogens0.9258
BiodegradationNot ready biodegradable0.534
Rat acute toxicity2.1223 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9083
hERG inhibition (predictor II)Non-inhibitor0.918
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

Taxonomy

Description
This compound belongs to the class of organic compounds known as hexose phosphates. These are carbohydrate derivatives containing a hexose substituted by one or more phosphate groups.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Hexose phosphates
Alternative Parents
Monosaccharide phosphates / Monoalkyl phosphates / Aminosaccharides / Oxanes / Secondary alcohols / Hemiacetals / 1,2-aminoalcohols / Oxacyclic compounds / Primary alcohols / Organopnictogen compounds
show 3 more
Substituents
Hexose phosphate / Monosaccharide phosphate / Monoalkyl phosphate / Amino saccharide / Alkyl phosphate / Organic phosphoric acid derivative / Oxane / Phosphoric acid ester / 1,2-aminoalcohol / Hemiacetal
show 14 more
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Virion binding
Specific Function
This receptor binds the ferrichrome-iron ligand. It interacts with the TonB protein, which is responsible for energy coupling of the ferrichrome-promoted iron transport system. Acts as a receptor f...
Gene Name
fhuA
Uniprot ID
P06971
Uniprot Name
Ferrichrome-iron receptor
Molecular Weight
82181.75 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 07:24 / Updated on April 02, 2020 02:17

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