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alpha-N-Acetyl-D-galactosamine

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Identification

Generic Name
alpha-N-Acetyl-D-galactosamine
DrugBank Accession Number
DB03567
Background

The N-acetyl derivative of galactosamine. [PubChem]

Type
Small Molecule
Groups
Experimental, Investigational
Structure
3D
Similar Structures
Weight
Average: 221.2078
Monoisotopic: 221.089937217
Chemical Formula
C8H15NO6
Synonyms
  • GalNAc-α
  • N-acetyl-2-deoxy-2-amino-galactose
  • N-acetyl-alpha-D-galactosamine
  • N-acetyl-α-D-galactosamine
  • Tn antigen saccharide
  • Tn antigen saccharide component
  • Tn saccharide
  • Tn saccharide component
  • α-GalNAc
  • α-GalpNAc
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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
Not Available
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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
N-acyl-alpha-hexosamines
Alternative Parents
Hexoses / Oxanes / Secondary alcohols / Hemiacetals / Propargyl-type 1,3-dipolar organic compounds / Polyols / Oxacyclic compounds / Carboximidic acids / Primary alcohols / Organopnictogen compounds
show 2 more
Substituents
Alcohol / Aliphatic heteromonocyclic compound / Carboximidic acid / Carboximidic acid derivative / Hemiacetal / Hexose monosaccharide / Hydrocarbon derivative / Monosaccharide / N-acyl-alpha-hexosamine / Organic 1,3-dipolar compound
show 10 more
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
N-acetyl-D-galactosamine (CHEBI:40356)
Affected organisms
Not Available

Chemical Identifiers

UNII
00C01APN10
CAS number
14215-68-0
InChI Key
OVRNDRQMDRJTHS-CBQIKETKSA-N
InChI
InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8+/m1/s1
IUPAC Name
N-[(2S,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O

References

General References
Not Available
Human Metabolome Database
HMDB0000212
PubChem Compound
84265
PubChem Substance
46504848
ChemSpider
76020
ChEBI
40356
ZINC
ZINC000002562219
PDBe Ligand
A2G
PDB Entries
1ax0 / 1bch / 1d0h / 1fnz / 1jlx / 1jot / 1kyj / 1llp / 1lti / 1lu1 …
show 216 more

Clinical Trials

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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 Solubility254.0 mg/mLALOGPS
logP-2.6ALOGPS
logP-3.2Chemaxon
logS0.06ALOGPS
pKa (Strongest Acidic)11.6Chemaxon
pKa (Strongest Basic)-1.6Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area119.25 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity47.02 m3·mol-1Chemaxon
Polarizability20.58 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.7474
Blood Brain Barrier-0.8701
Caco-2 permeable-0.8011
P-glycoprotein substrateNon-substrate0.7455
P-glycoprotein inhibitor INon-inhibitor0.9078
P-glycoprotein inhibitor IINon-inhibitor0.9643
Renal organic cation transporterNon-inhibitor0.9538
CYP450 2C9 substrateNon-substrate0.7133
CYP450 2D6 substrateNon-substrate0.8366
CYP450 3A4 substrateNon-substrate0.5839
CYP450 1A2 substrateNon-inhibitor0.9657
CYP450 2C9 inhibitorNon-inhibitor0.9516
CYP450 2D6 inhibitorNon-inhibitor0.9655
CYP450 2C19 inhibitorNon-inhibitor0.9403
CYP450 3A4 inhibitorNon-inhibitor0.9856
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9634
Ames testNon AMES toxic0.6765
CarcinogenicityNon-carcinogens0.9735
BiodegradationReady biodegradable0.9156
Rat acute toxicity1.5061 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9898
hERG inhibition (predictor II)Non-inhibitor0.9666
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-MSsplash10-0kn9-9510000000-8257171f06e4c704d6c7
MS/MS Spectrum - Quattro_QQQ 10V, PositiveLC-MS/MSsplash10-0udr-0970000000-f6d052d0a798e4e2edee
MS/MS Spectrum - Quattro_QQQ 25V, PositiveLC-MS/MSsplash10-003s-9500000000-8dc5f0ece3a66ea3928d
MS/MS Spectrum - Quattro_QQQ 40V, PositiveLC-MS/MSsplash10-001j-9000000000-23b0bbbd1c8a5ad5551e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udr-0790000000-5b839d51e5242ec9b21d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pe9-3920000000-be171a0ee845c0660b4e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ue9-7920000000-752f5d479bfc9d473e21
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4l-9710000000-f92b9a8a0b80e0acd787
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01qc-9400000000-3191ffa7a97335c517b0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9100000000-c03d87fd8e0f280763ce
1H NMR Spectrum1D NMRNot Applicable
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-149.5580534
predicted
DarkChem Lite v0.1.0
[M-H]-149.02118
predicted
DeepCCS 1.0 (2019)
[M+H]+149.0248534
predicted
DarkChem Lite v0.1.0
[M+H]+151.41675
predicted
DeepCCS 1.0 (2019)
[M+Na]+148.5801534
predicted
DarkChem Lite v0.1.0
[M+Na]+157.85878
predicted
DeepCCS 1.0 (2019)

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