Methylumbelliferyl sialic acid
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Identification
- Generic Name
- Methylumbelliferyl sialic acid
- DrugBank Accession Number
- DB01768
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 467.4233
Monoisotopic: 467.142760647 - Chemical Formula
- C21H25NO11
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UTrans-sialidase Not Available Trypanosoma cruzi - 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 coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety.
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Coumarins and derivatives
- Sub Class
- Coumarin glycosides
- Direct Parent
- Coumarin glycosides
- Alternative Parents
- N-acylneuraminic acids / Neuraminic acids / C-glucuronides / C-glycosyl compounds / Phenoxyacetic acid derivatives / 1-benzopyrans / Pyranones and derivatives / Ketals / Oxanes / Acetamides show 14 more
- Substituents
- 1-benzopyran / Acetal / Acetamide / Alcohol / Aromatic heteropolycyclic compound / Benzenoid / Benzopyran / C-glucuronide / C-glycosyl compound / Carbonyl group show 30 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 59322-44-0
- InChI Key
- KKDWIUJBUSOPGC-GKHMPSLRSA-N
- InChI
- InChI=1S/C21H25NO11/c1-9-5-16(27)31-15-6-11(3-4-12(9)15)32-21(20(29)30)7-13(25)17(22-10(2)24)19(33-21)18(28)14(26)8-23/h3-6,13-14,17-19,23,25-26,28H,7-8H2,1-2H3,(H,22,24)(H,29,30)/t13-,14+,17+,18+,19+,21+/m0/s1
- IUPAC Name
- (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
- SMILES
- [H]N([C@@H]1[C@@H](O)C[C@@](OC2=CC3=C(C=C2)C(C)=CC(=O)O3)(O[C@@]1([H])[C@H](O)[C@H](O)CO)C(O)=O)C(C)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 448470
- PubChem Substance
- 46504808
- ChemSpider
- 395261
- ChEMBL
- CHEMBL1234524
- ZINC
- ZINC000013526502
- PDBe Ligand
- MUS
- PDB Entries
- 1s0j
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 3.88 mg/mL ALOGPS logP -0.9 ALOGPS logP -1.1 Chemaxon logS -2.1 ALOGPS pKa (Strongest Acidic) 2.81 Chemaxon pKa (Strongest Basic) -1.3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 192.08 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 107.81 m3·mol-1 Chemaxon Polarizability 44.68 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.6959 Blood Brain Barrier - 0.9827 Caco-2 permeable - 0.8329 P-glycoprotein substrate Substrate 0.5341 P-glycoprotein inhibitor I Non-inhibitor 0.8513 P-glycoprotein inhibitor II Non-inhibitor 0.8845 Renal organic cation transporter Non-inhibitor 0.9691 CYP450 2C9 substrate Non-substrate 0.7707 CYP450 2D6 substrate Non-substrate 0.8569 CYP450 3A4 substrate Substrate 0.5116 CYP450 1A2 substrate Non-inhibitor 0.8912 CYP450 2C9 inhibitor Non-inhibitor 0.9226 CYP450 2D6 inhibitor Non-inhibitor 0.9525 CYP450 2C19 inhibitor Non-inhibitor 0.931 CYP450 3A4 inhibitor Non-inhibitor 0.9656 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.877 Ames test Non AMES toxic 0.6382 Carcinogenicity Non-carcinogens 0.9433 Biodegradation Not ready biodegradable 0.9022 Rat acute toxicity 2.2126 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9942 hERG inhibition (predictor II) Non-inhibitor 0.7899
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0uxr-0010900000-c00388344a1f0d5a2337 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0uea-1190100000-34e45e6887a76fa8d877 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0fb9-0245900000-20ed2f81fe59da4c321b Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4r-1013900000-fb81bc537d3c64ed542a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0ff4-9655400000-d32087a1b20f880f8954 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00o1-2901100000-e2dc1e18d848592d95e7 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]- 202.76363 predictedDeepCCS 1.0 (2019) [M+H]+ 204.54518 predictedDeepCCS 1.0 (2019) [M+Na]+ 210.68358 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsTrans-sialidase
- Kind
- Protein
- Organism
- Trypanosoma cruzi
- Pharmacological action
- Unknown
- General Function
- Exo-alpha-sialidase activity
- Specific Function
- Not Available
- Gene Name
- Not Available
- Uniprot ID
- Q26966
- Uniprot Name
- Trans-sialidase
- Molecular Weight
- 70592.955 Da
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52