5-Thio-a/B-D-Mannopyranosylamine
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Identification
- Generic Name
- 5-Thio-a/B-D-Mannopyranosylamine
- DrugBank Accession Number
- DB03414
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 195.237
Monoisotopic: 195.056528599 - Chemical Formula
- C6H13NO4S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAlpha-mannosidase 2 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 thianes. These are heterocyclic compounds containing a saturated six-member ring with five carbon atoms and one sulfur atom.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Thianes
- Sub Class
- Not Available
- Direct Parent
- Thianes
- Alternative Parents
- Secondary alcohols / Thiohemiaminal derivatives / Polyols / Dialkylthioethers / Primary alcohols / Organopnictogen compounds / Monoalkylamines / Hydrocarbon derivatives
- Substituents
- Alcohol / Aliphatic heteromonocyclic compound / Dialkylthioether / Hemithioaminal / Hydrocarbon derivative / Organic nitrogen compound / Organic oxygen compound / Organonitrogen compound / Organooxygen compound / Organopnictogen compound
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- FGVRMLQUWLZGLJ-PQMKYFCFSA-N
- InChI
- InChI=1S/C6H13NO4S/c7-6-5(11)4(10)3(9)2(1-8)12-6/h2-6,8-11H,1,7H2/t2-,3-,4+,5+,6+/m1/s1
- IUPAC Name
- (2S,3S,4S,5S,6R)-2-amino-6-(hydroxymethyl)thiane-3,4,5-triol
- SMILES
- [H][C@]1(N)S[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]1([H])O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1r33
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 235.0 mg/mL ALOGPS logP -2.5 ALOGPS logP -2.7 Chemaxon logS 0.08 ALOGPS pKa (Strongest Acidic) 12.77 Chemaxon pKa (Strongest Basic) 7.1 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 106.94 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 43.93 m3·mol-1 Chemaxon Polarizability 18.5 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 - 0.8761 Blood Brain Barrier - 0.916 Caco-2 permeable - 0.7375 P-glycoprotein substrate Non-substrate 0.747 P-glycoprotein inhibitor I Non-inhibitor 0.9494 P-glycoprotein inhibitor II Non-inhibitor 0.9584 Renal organic cation transporter Non-inhibitor 0.9215 CYP450 2C9 substrate Non-substrate 0.7963 CYP450 2D6 substrate Non-substrate 0.826 CYP450 3A4 substrate Non-substrate 0.7327 CYP450 1A2 substrate Non-inhibitor 0.7468 CYP450 2C9 inhibitor Non-inhibitor 0.8442 CYP450 2D6 inhibitor Non-inhibitor 0.9058 CYP450 2C19 inhibitor Non-inhibitor 0.7858 CYP450 3A4 inhibitor Non-inhibitor 0.9474 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9046 Ames test Non AMES toxic 0.622 Carcinogenicity Non-carcinogens 0.949 Biodegradation Ready biodegradable 0.68 Rat acute toxicity 1.8123 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.988 hERG inhibition (predictor II) Non-inhibitor 0.9407
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-056r-7900000000-6273c7a8994eb51f2084 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-002b-0900000000-53bb3053e36fb2719d9c Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-1900000000-22c7421c05da92f3afaf Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03fr-6900000000-da2edcc04f00235d5850 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-05fr-9300000000-f430dfdeeaa66ea3eb89 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a5c-9000000000-b6a2ecae893058ad9081 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-052f-9000000000-d608a5fa844c16858508 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]- 141.83842 predictedDeepCCS 1.0 (2019) [M+H]+ 144.05873 predictedDeepCCS 1.0 (2019) [M+Na]+ 151.52902 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsAlpha-mannosidase 2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Catalyzes the first committed step in the biosynthesis of complex N-glycans. It controls conversion of high mannose to complex N-glycans; the final hydrolytic step in the N-glycan maturation pathway.
- Gene Name
- MAN2A1
- Uniprot ID
- Q16706
- Uniprot Name
- Alpha-mannosidase 2
- Molecular Weight
- 131139.485 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 June 12, 2020 16:52