NAV

2-deoxy-2-acetamido-beta-D-galactose-4-sulfate

Identification

Generic Name
2-deoxy-2-acetamido-beta-D-galactose-4-sulfate
DrugBank Accession Number
DB01872
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 301.271
Monoisotopic: 301.046751773
Chemical Formula
C8H15NO9S
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
UChondroitinase-BNot AvailablePedobacter heparinus (strain ATCC 13125 / DSM 2366 / NCIB 9290)
UHyaluronate lyaseNot AvailableStreptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UChondroitinase-ACNot AvailablePedobacter heparinus (strain ATCC 13125 / DSM 2366 / NCIB 9290)
UChondroitinase (Chondroitin lyase)Not AvailableArthrobacter aurescens
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 acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Acylaminosugars
Alternative Parents
N-acyl-alpha-hexosamines / Hexoses / Monosaccharide sulfates / Alkyl sulfates / Sulfuric acid monoesters / Oxanes / Acetamides / Secondary alcohols / Secondary carboxylic acid amides / Hemiacetals
show 7 more
Substituents
Acetamide / Acylaminosugar / Alcohol / Aliphatic heteromonocyclic compound / Alkyl sulfate / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Hemiacetal / Hexose monosaccharide
show 18 more
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
WHCJUIFHMJFEFZ-UIAUGNHASA-N
InChI
InChI=1S/C8H15NO9S/c1-3(11)9-5-6(12)7(18-19(14,15)16)4(2-10)17-8(5)13/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H,14,15,16)/t4-,5-,6-,7+,8-/m1/s1
IUPAC Name
[(2R,3R,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid
SMILES
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](OS(O)(=O)=O)[C@@H]1O

References

General References
Not Available
Human Metabolome Database
HMDB0000781
PubChem Compound
446101
PubChem Substance
46508675
ChemSpider
393546
ChEBI
44391
ZINC
ZINC000013513371
PDBe Ligand
ASG
PDB Entries
1c4s / 1dbo / 1dqo / 1hm2 / 1hmu / 1hmw / 1ofl / 1ofm / 1ojo / 1rwf …
show 16 more

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 Solubility42.9 mg/mLALOGPS
logP-2ALOGPS
logP-4.9Chemaxon
logS-0.85ALOGPS
pKa (Strongest Acidic)-2Chemaxon
pKa (Strongest Basic)-1.4Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area162.62 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity57.02 m3·mol-1Chemaxon
Polarizability25.95 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-05gr-5690000000-9999f4a9ad628f920f6e
MS/MS Spectrum - Quattro_QQQ 10V, PositiveLC-MS/MSsplash10-0fk9-0190000000-9873b0cf34b6a2d02305
MS/MS Spectrum - Quattro_QQQ 25V, PositiveLC-MS/MSsplash10-0059-5900000000-0a0f78bfc09ede96dc12
MS/MS Spectrum - Quattro_QQQ 40V, PositiveLC-MS/MSsplash10-001i-9100000000-4309fcbb832ee8f8fe9d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0039000000-5dd639532dd513a70d6a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udj-7069000000-d7740471fb3b95985ee5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ue9-0950000000-fd9e3c251be707fd5162
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4j-5390000000-f003ebf7f07a71de2192
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gwf-6950000000-feb789ad90d7f2f303f8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-053b-9210000000-ea6e36c9edb62e1da12a
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]-166.0517961
predicted
DarkChem Lite v0.1.0
[M-H]-157.84065
predicted
DeepCCS 1.0 (2019)
[M+H]+167.1834961
predicted
DarkChem Lite v0.1.0
[M+H]+160.23622
predicted
DeepCCS 1.0 (2019)
[M+Na]+166.8887961
predicted
DarkChem Lite v0.1.0
[M+Na]+166.92984
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Chondroitinase-B
Kind
Protein
Organism
Pedobacter heparinus (strain ATCC 13125 / DSM 2366 / NCIB 9290)
Pharmacological action
Unknown
General Function
Chondroitin b lyase activity
Specific Function
Cleaves the glycosaminoglycan, dermatan sulfate.
Gene Name
cslB
Uniprot ID
Q46079
Uniprot Name
Chondroitinase-B
Molecular Weight
56336.075 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]
Details2. Hyaluronate lyase
Kind
Protein
Organism
Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
Pharmacological action
Unknown
General Function
Hyaluronate lyase activity
Specific Function
Not Available
Gene Name
Not Available
Uniprot ID
Q54873
Uniprot Name
Hyaluronate lyase
Molecular Weight
120770.645 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]
Details3. Chondroitinase-AC
Kind
Protein
Organism
Pedobacter heparinus (strain ATCC 13125 / DSM 2366 / NCIB 9290)
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
Not Available
Gene Name
cslA
Uniprot ID
Q59288
Uniprot Name
Chondroitinase-AC
Molecular Weight
79693.285 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]
Details4. Chondroitinase (Chondroitin lyase)
Kind
Protein
Organism
Arthrobacter aurescens
Pharmacological action
Unknown
General Function
Carbon-oxygen lyase activity, acting on polysaccharides
Specific Function
Not Available
Gene Name
Not Available
Uniprot ID
P84141
Uniprot Name
Chondroitinase (Chondroitin lyase)
Molecular Weight
79927.28 Da

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