3'-beta-Sialyl-beta-lactose
Star0
Identification
- Generic Name
- 3'-beta-Sialyl-beta-lactose
- DrugBank Accession Number
- DB03296
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 633.5511
Monoisotopic: 633.211628071 - Chemical Formula
- C23H39NO19
- Synonyms
- O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-o-beta-D-galactopyranosyl-(1->4)-alpha-D-glucopyranose
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- 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 n-acylneuraminic acids. These are neuraminic acids carrying an N-acyl substituent.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- N-acylneuraminic acids
- Alternative Parents
- Oligosaccharides / Neuraminic acids / C-glucuronides / C-glycosyl compounds / O-glycosyl compounds / Ketals / Pyrans / Oxanes / Acetamides / Secondary carboxylic acid amides show 12 more
- Substituents
- Acetal / Acetamide / Alcohol / Aliphatic heteromonocyclic compound / C-glucuronide / C-glycosyl compound / Carbonyl group / Carboxamide group / Carboxylic acid / Carboxylic acid derivative show 21 more
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- GW5N86WS9F
- CAS number
- 64839-32-3
- InChI Key
- CILYIEBUXJIHCO-LPTWSRJFSA-N
- InChI
- InChI=1S/C23H39NO19/c1-6(28)24-11-7(29)2-23(22(37)38,42-18(11)12(31)8(30)3-25)43-19-13(32)9(4-26)40-21(16(19)35)41-17-10(5-27)39-20(36)15(34)14(17)33/h7-21,25-27,29-36H,2-5H2,1H3,(H,24,28)(H,37,38)/t7-,8+,9+,10+,11+,12+,13-,14+,15+,16+,17+,18+,19-,20-,21-,23-/m0/s1
- IUPAC Name
- (2S,4S,5R,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
- SMILES
- [H]N([C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@H](O)[C@H](O)[C@H]3O)[C@@H]2O)(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
- 448469
- PubChem Substance
- 46504931
- ChemSpider
- 395260
- ZINC
- ZINC000024715351
- PDB Entries
- 1s0i / 1z4x / 4c1w / 4wvw / 4y20 / 4yz5 / 5b2d
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 117.0 mg/mL ALOGPS logP -2.7 ALOGPS logP -7.1 Chemaxon logS -0.73 ALOGPS pKa (Strongest Acidic) 2.84 Chemaxon pKa (Strongest Basic) -3.6 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 19 Chemaxon Hydrogen Donor Count 13 Chemaxon Polar Surface Area 335.08 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 128.61 m3·mol-1 Chemaxon Polarizability 58.75 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 0 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 - 0.9502 Blood Brain Barrier - 0.9614 Caco-2 permeable - 0.8167 P-glycoprotein substrate Non-substrate 0.5252 P-glycoprotein inhibitor I Non-inhibitor 0.6894 P-glycoprotein inhibitor II Non-inhibitor 0.8447 Renal organic cation transporter Non-inhibitor 0.947 CYP450 2C9 substrate Non-substrate 0.7138 CYP450 2D6 substrate Non-substrate 0.8647 CYP450 3A4 substrate Non-substrate 0.5574 CYP450 1A2 substrate Non-inhibitor 0.9525 CYP450 2C9 inhibitor Non-inhibitor 0.9207 CYP450 2D6 inhibitor Non-inhibitor 0.9478 CYP450 2C19 inhibitor Non-inhibitor 0.9304 CYP450 3A4 inhibitor Non-inhibitor 0.9611 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9098 Ames test Non AMES toxic 0.8272 Carcinogenicity Non-carcinogens 0.9595 Biodegradation Not ready biodegradable 0.7314 Rat acute toxicity 1.8472 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9953 hERG inhibition (predictor II) Non-inhibitor 0.8348
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 198.06038 predictedDeepCCS 1.0 (2019) [M+H]+ 199.71358 predictedDeepCCS 1.0 (2019) [M+Na]+ 205.87042 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
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