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
MOL SDF 3D-SDF PDB SMILES InChI

Similar Structures
Structure for 2-deoxy-2-acetamido-beta-D-galactose-4-sulfate (DB01872)
Synonyms: Not Available

Pharmacology

Indication

Not Available

Reduce drug development failure rates

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Contraindications & Blackbox Warnings

Avoid life-threatening adverse drug events

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Pharmacodynamics

Not Available

Mechanism of action

Target	Actions	Organism
UChondroitinase-B	Not Available	Pedobacter heparinus (strain ATCC 13125 / DSM 2366 / NCIB 9290)
UHyaluronate lyase	Not Available	Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UChondroitinase-AC	Not Available	Pedobacter heparinus (strain ATCC 13125 / DSM 2366 / NCIB 9290)
UChondroitinase (Chondroitin lyase)	Not Available	Arthrobacter 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

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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

External Links

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 …

Clinical Trials

Clinical Trials

Phase	Status	Purpose	Conditions	Count

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

Property	Value	Source
Water Solubility	42.9 mg/mL	ALOGPS
logP	-2	ALOGPS
logP	-4.9	ChemAxon
logS	-0.85	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.62 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	57.02 m³·mol^-1	ChemAxon
Polarizability	25.95 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted ADMET Features

Not Available

Spectra

Mass Spec (NIST)

Not Available

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	Not Available
MS/MS Spectrum - Quattro_QQQ 10V, Positive	LC-MS/MS	splash10-0fk9-0190000000-9873b0cf34b6a2d02305
MS/MS Spectrum - Quattro_QQQ 25V, Positive	LC-MS/MS	splash10-0059-5900000000-0a0f78bfc09ede96dc12
MS/MS Spectrum - Quattro_QQQ 40V, Positive	LC-MS/MS	splash10-001i-9100000000-4309fcbb832ee8f8fe9d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	Not Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	Not Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	Not Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	Not Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	Not Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	Not Available
1H NMR Spectrum	1D NMR	Not Applicable
[1H,13C] 2D NMR Spectrum	2D NMR	Not Applicable

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

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
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

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
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

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
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