O-(N-acetyl-alpha-D-galactosaminyl)-L-serine
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Identification
- Generic Name
- O-(N-acetyl-alpha-D-galactosaminyl)-L-serine
- DrugBank Accession Number
- DB02397
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 308.2851
Monoisotopic: 308.121965626 - Chemical Formula
- C11H20N2O8
- Synonyms
- Tn Antigen
- α-D-GalNAc-Ser
Pharmacology
- Indication
Not Available
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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
- 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as glycosyl-amino acids. These are compounds consisting of saccharide linked through a glycosyl linkage (O-, N-, or S-) to an amino acid.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Glycosyl-amino acids
- Alternative Parents
- Fatty acyl glycosides of mono- and disaccharides / N-acyl-alpha-hexosamines / Hexoses / O-glycosyl compounds / L-alpha-amino acids / Sugar acids and derivatives / Oxanes / Acetamides / Secondary carboxylic acid amides / Secondary alcohols show 11 more
- Substituents
- Acetal / Acetamide / Alcohol / Aliphatic heteromonocyclic compound / Alpha-amino acid / Alpha-amino acid or derivatives / Amine / Amino acid / Carbonyl group / Carboxamide group show 28 more
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- non-proteinogenic L-alpha-amino acid, L-serine derivative (CHEBI:53608)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 67262-86-6
- InChI Key
- REDMNGDGDYFZRE-WKWISIMFSA-N
- InChI
- InChI=1S/C11H20N2O8/c1-4(15)13-7-9(17)8(16)6(2-14)21-11(7)20-3-5(12)10(18)19/h5-9,11,14,16-17H,2-3,12H2,1H3,(H,13,15)(H,18,19)/t5-,6+,7+,8-,9+,11-/m0/s1
- IUPAC Name
- (2S)-2-amino-3-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propanoic acid
- SMILES
- CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OC[C@H](N)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 447272
- PubChem Substance
- 46508292
- ChemSpider
- 394416
- ChEBI
- 53608
- ChEMBL
- CHEMBL1236347
- ZINC
- ZINC000005883995
- PDB Entries
- 1n47 / 2d3s / 4u36 / 4xtp / 5kd8 / 5kdu / 5kdx
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 82.0 mg/mL ALOGPS logP -3.2 ALOGPS logP -5.9 Chemaxon logS -0.58 ALOGPS pKa (Strongest Acidic) 1.8 Chemaxon pKa (Strongest Basic) 8.82 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 171.57 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 65.56 m3·mol-1 Chemaxon Polarizability 28.89 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9429 Blood Brain Barrier - 0.9788 Caco-2 permeable - 0.8466 P-glycoprotein substrate Non-substrate 0.5132 P-glycoprotein inhibitor I Non-inhibitor 0.8805 P-glycoprotein inhibitor II Non-inhibitor 0.9523 Renal organic cation transporter Non-inhibitor 0.9459 CYP450 2C9 substrate Non-substrate 0.7868 CYP450 2D6 substrate Non-substrate 0.8577 CYP450 3A4 substrate Non-substrate 0.6108 CYP450 1A2 substrate Non-inhibitor 0.9661 CYP450 2C9 inhibitor Non-inhibitor 0.9515 CYP450 2D6 inhibitor Non-inhibitor 0.9567 CYP450 2C19 inhibitor Non-inhibitor 0.9394 CYP450 3A4 inhibitor Non-inhibitor 0.9799 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9732 Ames test Non AMES toxic 0.7368 Carcinogenicity Non-carcinogens 0.9566 Biodegradation Ready biodegradable 0.8003 Rat acute toxicity 1.7739 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9933 hERG inhibition (predictor II) Non-inhibitor 0.9358
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0k96-9370000000-83dd371fb180e07df027 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0pbl-0595000000-906e56935d7d181b368b Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0291000000-313d51dc54db2c3e7ec1 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-059x-2691000000-4b33c3908a4d10daa223 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-01b9-1590000000-3edd524380a7e5f45b8d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0016-9840000000-a2544550f4a4e54141e1 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0pvi-9840000000-ca696e6eef66465f41e8 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]- 169.65779 predictedDeepCCS 1.0 (2019) [M+H]+ 171.5532 predictedDeepCCS 1.0 (2019) [M+Na]+ 177.33147 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:16