NAV

Methyl-2-S-(Alpha-D-Mannopyranosyl)-2-Thio-Alpha-D-Mannopyranoside

Identification

Generic Name
Methyl-2-S-(Alpha-D-Mannopyranosyl)-2-Thio-Alpha-D-Mannopyranoside
DrugBank Accession Number
DB02422
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 372.389
Monoisotopic: 372.109017678
Chemical Formula
C13H24O10S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UEndoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidaseNot 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 thioglycosides. These are glycoside in which a sugar group is bonded through one carbon to another group via a S-glycosidic bond.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Thioglycosides
Alternative Parents
Thio-linked disaccharides / O-glycosyl compounds / Oxanes / Monothioacetals / Secondary alcohols / Sulfenyl compounds / Polyols / Oxacyclic compounds / Acetals / Primary alcohols
show 1 more
Substituents
Acetal / Alcohol / Aliphatic heteromonocyclic compound / Disaccharide / Hydrocarbon derivative / Monothioacetal / O-glycosyl compound / Organoheterocyclic compound / Organosulfur compound / Oxacycle
show 7 more
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
WAYOKHSZGNFKSX-ZEEOCKJESA-N
InChI
InChI=1S/C13H24O10S/c1-21-12-11(9(19)7(17)4(2-14)22-12)24-13-10(20)8(18)6(16)5(3-15)23-13/h4-20H,2-3H2,1H3/t4-,5-,6-,7-,8+,9+,10+,11+,12+,13-/m1/s1
IUPAC Name
(2R,3S,4S,5S,6R)-2-{[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES
[H][C@]1(CO)O[C@]([H])(OC)[C@@]([H])(S[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]2([H])O)[C@@]([H])(O)[C@]1([H])O

References

General References
Not Available
PubChem Compound
656957
PubChem Substance
46505420
ChemSpider
571195
ZINC
ZINC000032304121
PDB Entries
1x9d / 2ww1 / 2ww3 / 4ayp / 5kk7

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 Solubility369.0 mg/mLALOGPS
logP-2.6ALOGPS
logP-3.6Chemaxon
logS0ALOGPS
pKa (Strongest Acidic)12.34Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count7Chemaxon
Polar Surface Area169.3 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity79.23 m3·mol-1Chemaxon
Polarizability35.22 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9405
Blood Brain Barrier-0.7045
Caco-2 permeable-0.7776
P-glycoprotein substrateNon-substrate0.5091
P-glycoprotein inhibitor INon-inhibitor0.7101
P-glycoprotein inhibitor IINon-inhibitor0.9094
Renal organic cation transporterNon-inhibitor0.7936
CYP450 2C9 substrateNon-substrate0.7682
CYP450 2D6 substrateNon-substrate0.8605
CYP450 3A4 substrateNon-substrate0.5936
CYP450 1A2 substrateNon-inhibitor0.8905
CYP450 2C9 inhibitorNon-inhibitor0.873
CYP450 2D6 inhibitorNon-inhibitor0.9022
CYP450 2C19 inhibitorNon-inhibitor0.7933
CYP450 3A4 inhibitorNon-inhibitor0.9524
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7135
Ames testNon AMES toxic0.726
CarcinogenicityNon-carcinogens0.95
BiodegradationNot ready biodegradable0.8915
Rat acute toxicity1.7024 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9771
hERG inhibition (predictor II)Non-inhibitor0.8335
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-05fr-0129000000-0a4bc7d6c74480c19f36
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0269000000-f50fc1e7ef5dd5cfc600
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0c2a-2649000000-ff83881f108664d895f9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-054k-4495000000-35735ce8d3c99ae17ac7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0kos-2791000000-f238b0617a5c9f13a02c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0aor-4963000000-4533327919679574a279
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]-161.57005
predicted
DeepCCS 1.0 (2019)
[M+H]+163.3665
predicted
DeepCCS 1.0 (2019)
[M+Na]+169.38138
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Mannosyl-oligosaccharide 1,2-alpha-mannosidase activity
Specific Function
Involved in glycoprotein quality control targeting of misfolded glycoproteins for degradation. It primarily trims a single alpha-1,2-linked mannose residue from Man(9)GlcNAc(2) to produce Man(8)Glc...
Gene Name
MAN1B1
Uniprot ID
Q9UKM7
Uniprot Name
Endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase
Molecular Weight
79579.18 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]

Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:16