2-Deoxy-2-Aminogalactose

Identification

Name
2-Deoxy-2-Aminogalactose
Accession Number
DB02678  (EXPT00074)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
K8YZM765ZS
CAS number
Not Available
Weight
Average: 179.1711
Monoisotopic: 179.079372531
Chemical Formula
C6H13NO5
InChI Key
MSWZFWKMSRAUBD-VFUOTHLCSA-N
InChI
InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6-/m1/s1
IUPAC Name
(2R,3R,4R,5R,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
SMILES

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UGalectin-7Not AvailableHuman
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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
449462
PubChem Substance
46507459
ChemSpider
395989
ChEBI
39610
HET
1GN
PDB Entries
3gal / 5jsd / 5jse

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 Solubility551.0 mg/mLALOGPS
logP-2.7ALOGPS
logP-3ChemAxon
logS0.49ALOGPS
pKa (Strongest Acidic)11.73ChemAxon
pKa (Strongest Basic)8.23ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area116.17 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.58 m3·mol-1ChemAxon
Polarizability16.88 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.8589
Blood Brain Barrier-0.9143
Caco-2 permeable-0.8221
P-glycoprotein substrateNon-substrate0.7833
P-glycoprotein inhibitor INon-inhibitor0.9452
P-glycoprotein inhibitor IINon-inhibitor0.976
Renal organic cation transporterNon-inhibitor0.9261
CYP450 2C9 substrateNon-substrate0.8377
CYP450 2D6 substrateNon-substrate0.8469
CYP450 3A4 substrateNon-substrate0.7168
CYP450 1A2 substrateNon-inhibitor0.9503
CYP450 2C9 inhibitorNon-inhibitor0.9347
CYP450 2D6 inhibitorNon-inhibitor0.9494
CYP450 2C19 inhibitorNon-inhibitor0.9115
CYP450 3A4 inhibitorNon-inhibitor0.9777
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9769
Ames testNon AMES toxic0.7558
CarcinogenicityNon-carcinogens0.9716
BiodegradationReady biodegradable0.8286
Rat acute toxicity1.2287 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9659
hERG inhibition (predictor II)Non-inhibitor0.969
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 hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Hexoses
Alternative Parents
Aminosaccharides / Oxanes / Secondary alcohols / Hemiacetals / 1,2-aminoalcohols / Polyols / Oxacyclic compounds / Primary alcohols / Organopnictogen compounds / Monoalkylamines
show 1 more
Substituents
Hexose monosaccharide / Amino saccharide / Oxane / 1,2-aminoalcohol / Hemiacetal / Secondary alcohol / Polyol / Organoheterocyclic compound / Oxacycle / Primary amine
show 9 more
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
amino sugar, deoxygalactose derivative (CHEBI:39610)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Carbohydrate binding
Specific Function
Could be involved in cell-cell and/or cell-matrix interactions necessary for normal growth control. Pro-apoptotic protein that functions intracellularly upstream of JNK activation and cytochrome c ...
Gene Name
LGALS7
Uniprot ID
P47929
Uniprot Name
Galectin-7
Molecular Weight
15074.965 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 December 01, 2017 15:01