4-Methylthio-Alpha-D-Mannose
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Identification
- Generic Name
- 4-Methylthio-Alpha-D-Mannose
- DrugBank Accession Number
- DB02730
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 210.248
Monoisotopic: 210.056194248 - Chemical Formula
- C7H14O5S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAlpha-amylase 2B Not Available Humans - 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 monosaccharides. These are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- Monosaccharides
- Alternative Parents
- Oxanes / Secondary alcohols / Hemiacetals / Sulfenyl compounds / Polyols / Oxacyclic compounds / Dialkylthioethers / Primary alcohols / Hydrocarbon derivatives
- Substituents
- Alcohol / Aliphatic heteromonocyclic compound / Dialkylthioether / Hemiacetal / Hydrocarbon derivative / Monosaccharide / Organoheterocyclic compound / Organosulfur compound / Oxacycle / Oxane
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- UYUQSQYXZFSOEM-GKHCUFPYSA-N
- InChI
- InChI=1S/C7H14O5S/c1-13-6-3(2-8)12-7(11)5(10)4(6)9/h3-11H,2H2,1H3/t3-,4-,5-,6-,7+/m1/s1
- IUPAC Name
- (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-5-(methylsulfanyl)oxane-2,3,4-triol
- SMILES
- [H][C@]1(O)O[C@]([H])(CO)[C@@]([H])(SC)[C@]([H])(O)[C@@]1([H])O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5288724
- PubChem Substance
- 46504645
- ChemSpider
- 4450823
- ZINC
- ZINC000033821389
- PDBe Ligand
- MA2
- PDB Entries
- 1jfh
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 269.0 mg/mL ALOGPS logP -2 ALOGPS logP -1.6 Chemaxon logS 0.11 ALOGPS pKa (Strongest Acidic) 11.32 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 90.15 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 46.78 m3·mol-1 Chemaxon Polarizability 20.11 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 - 0.9413 Blood Brain Barrier - 0.578 Caco-2 permeable - 0.6952 P-glycoprotein substrate Non-substrate 0.654 P-glycoprotein inhibitor I Non-inhibitor 0.9244 P-glycoprotein inhibitor II Non-inhibitor 0.9553 Renal organic cation transporter Non-inhibitor 0.8617 CYP450 2C9 substrate Non-substrate 0.763 CYP450 2D6 substrate Non-substrate 0.8511 CYP450 3A4 substrate Non-substrate 0.5871 CYP450 1A2 substrate Non-inhibitor 0.8965 CYP450 2C9 inhibitor Non-inhibitor 0.8896 CYP450 2D6 inhibitor Non-inhibitor 0.9269 CYP450 2C19 inhibitor Non-inhibitor 0.878 CYP450 3A4 inhibitor Non-inhibitor 0.9093 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8576 Ames test Non AMES toxic 0.6271 Carcinogenicity Non-carcinogens 0.9412 Biodegradation Ready biodegradable 0.6773 Rat acute toxicity 1.8410 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9776 hERG inhibition (predictor II) Non-inhibitor 0.9273
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-054o-9800000000-3a98193eddeb175b817f Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0290000000-f8d270e4c622f66151eb Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4j-8690000000-b48fa6ac9fe480341e53 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-01ox-2900000000-6455f6193eeff3292ed2 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-9720000000-6d9e2c58ea494a5273e4 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-01ot-9500000000-7561f3f126da7c337c4b Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-9000000000-d65b98d00b3a4ac1ca44 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]- 142.29317 predictedDeepCCS 1.0 (2019) [M+H]+ 144.64626 predictedDeepCCS 1.0 (2019) [M+Na]+ 151.88081 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsAlpha-amylase 2B
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- Alpha-amylase activity
- Gene Name
- AMY2B
- Uniprot ID
- P19961
- Uniprot Name
- Alpha-amylase 2B
- Molecular Weight
- 57709.49 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]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:45