2-(acetylamino)-2-deoxy-4-O-sulfo-alpha-D-galactopyranose
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Identification
- Generic Name
- 2-(acetylamino)-2-deoxy-4-O-sulfo-alpha-D-galactopyranose
- DrugBank Accession Number
- DB04492
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 301.271
Monoisotopic: 301.046751773 - Chemical Formula
- C8H15NO9S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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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) - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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-YQXRAVKXSA-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,6S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid
- SMILES
- [H]N([C@H]1[C@@H](O)O[C@H](CO)[C@H](OS(O)(=O)=O)[C@@H]1O)C(C)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 447406
- PubChem Substance
- 46509148
- ChemSpider
- 394521
- ZINC
- ZINC000030160238
- PDBe Ligand
- NGK
- PDB Entries
- 1nn2 / 1ofl / 2bat / 7oz9
Clinical Trials
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 26.11 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
Property Value Probability Human Intestinal Absorption - 0.9443 Blood Brain Barrier - 0.6831 Caco-2 permeable - 0.6487 P-glycoprotein substrate Non-substrate 0.8378 P-glycoprotein inhibitor I Non-inhibitor 0.7281 P-glycoprotein inhibitor II Non-inhibitor 0.9644 Renal organic cation transporter Non-inhibitor 0.9598 CYP450 2C9 substrate Non-substrate 0.7248 CYP450 2D6 substrate Non-substrate 0.8218 CYP450 3A4 substrate Non-substrate 0.5606 CYP450 1A2 substrate Non-inhibitor 0.8257 CYP450 2C9 inhibitor Non-inhibitor 0.8276 CYP450 2D6 inhibitor Non-inhibitor 0.8991 CYP450 2C19 inhibitor Non-inhibitor 0.8127 CYP450 3A4 inhibitor Non-inhibitor 0.974 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9507 Ames test Non AMES toxic 0.5767 Carcinogenicity Non-carcinogens 0.6667 Biodegradation Ready biodegradable 0.7355 Rat acute toxicity 2.2306 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9402 hERG inhibition (predictor II) Non-inhibitor 0.8478
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-05gr-5690000000-9999f4a9ad628f920f6e Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0039000000-5dd639532dd513a70d6a Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udj-7069000000-d7740471fb3b95985ee5 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0ue9-0950000000-fd9e3c251be707fd5162 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4j-5390000000-f003ebf7f07a71de2192 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0gwf-6950000000-feb789ad90d7f2f303f8 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-053b-9210000000-ea6e36c9edb62e1da12a Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 160.7192 predictedDeepCCS 1.0 (2019) [M+H]+ 162.83017 predictedDeepCCS 1.0 (2019) [M+Na]+ 169.06805 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsChondroitinase-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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52