NAV

5-Thio-a/B-D-Mannopyranosylamine

Identification

Generic Name
5-Thio-a/B-D-Mannopyranosylamine
DrugBank Accession Number
DB03414
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 195.237
Monoisotopic: 195.056528599
Chemical Formula
C6H13NO4S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UAlpha-mannosidase 2Not AvailableHumans
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
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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
PubChem Compound
448267
PubChem Substance
46506273
ChemSpider
395121
PDBe Ligand
LKA
PDB Entries
1r33

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility235.0 mg/mLALOGPS
logP-2.5ALOGPS
logP-2.7Chemaxon
logS0.08ALOGPS
pKa (Strongest Acidic)12.77Chemaxon
pKa (Strongest Basic)7.1Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area106.94 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity43.93 m3·mol-1Chemaxon
Polarizability18.5 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.8761
Blood Brain Barrier-0.916
Caco-2 permeable-0.7375
P-glycoprotein substrateNon-substrate0.747
P-glycoprotein inhibitor INon-inhibitor0.9494
P-glycoprotein inhibitor IINon-inhibitor0.9584
Renal organic cation transporterNon-inhibitor0.9215
CYP450 2C9 substrateNon-substrate0.7963
CYP450 2D6 substrateNon-substrate0.826
CYP450 3A4 substrateNon-substrate0.7327
CYP450 1A2 substrateNon-inhibitor0.7468
CYP450 2C9 inhibitorNon-inhibitor0.8442
CYP450 2D6 inhibitorNon-inhibitor0.9058
CYP450 2C19 inhibitorNon-inhibitor0.7858
CYP450 3A4 inhibitorNon-inhibitor0.9474
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9046
Ames testNon AMES toxic0.622
CarcinogenicityNon-carcinogens0.949
BiodegradationReady biodegradable0.68
Rat acute toxicity1.8123 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.988
hERG inhibition (predictor II)Non-inhibitor0.9407
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-056r-7900000000-6273c7a8994eb51f2084
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-002b-0900000000-53bb3053e36fb2719d9c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-1900000000-22c7421c05da92f3afaf
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03fr-6900000000-da2edcc04f00235d5850
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-05fr-9300000000-f430dfdeeaa66ea3eb89
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a5c-9000000000-b6a2ecae893058ad9081
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-9000000000-d608a5fa844c16858508
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-141.83842
predicted
DeepCCS 1.0 (2019)
[M+H]+144.05873
predicted
DeepCCS 1.0 (2019)
[M+Na]+151.52902
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Alpha-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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. 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]
  3. 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