NAV

Methyl(6s)-1-Thio-L-Manno-Hexodialdo-6,2-Pyranoside

Identification

Generic Name
Methyl(6s)-1-Thio-L-Manno-Hexodialdo-6,2-Pyranoside
DrugBank Accession Number
DB04508
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 208.232
Monoisotopic: 208.040544184
Chemical Formula
C7H12O5S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UHemagglutinin-neuraminidaseNot AvailableNDV
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 o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
O-glycosyl compounds
Alternative Parents
Oxanes / Monosaccharides / Secondary alcohols / Thioaldehydes / Polyols / Oxacyclic compounds / Acetals / Hydrocarbon derivatives
Substituents
Acetal / Alcohol / Aliphatic heteromonocyclic compound / Hydrocarbon derivative / Monosaccharide / O-glycosyl compound / 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
RAZJTJNGLFDKPL-VOQCIKJUSA-N
InChI
InChI=1S/C7H12O5S/c1-11-7-6(10)5(9)4(8)3(2-13)12-7/h2-10H,1H3/t3-,4+,5+,6-,7-/m1/s1
IUPAC Name
(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carbothialdehyde
SMILES
[H][C@@]1(O)[C@@]([H])(O)[C@]([H])(OC)O[C@]([H])(C=S)[C@]1([H])O

References

General References
Not Available
PubChem Compound
5289570
PubChem Substance
46509002
ChemSpider
4451507
ZINC
ZINC000033821554
PDBe Ligand
WIA
PDB Entries
1usr / 1usx

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 Solubility21.6 mg/mLALOGPS
logP-0.56ALOGPS
logP-0.8Chemaxon
logS-0.98ALOGPS
pKa (Strongest Acidic)12.21Chemaxon
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area79.15 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity47.67 m3·mol-1Chemaxon
Polarizability19.31 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.591
Blood Brain Barrier-0.5582
Caco-2 permeable-0.5477
P-glycoprotein substrateNon-substrate0.6601
P-glycoprotein inhibitor INon-inhibitor0.8617
P-glycoprotein inhibitor IINon-inhibitor0.9747
Renal organic cation transporterNon-inhibitor0.9313
CYP450 2C9 substrateNon-substrate0.8063
CYP450 2D6 substrateNon-substrate0.8771
CYP450 3A4 substrateNon-substrate0.6879
CYP450 1A2 substrateNon-inhibitor0.8781
CYP450 2C9 inhibitorNon-inhibitor0.9382
CYP450 2D6 inhibitorNon-inhibitor0.9463
CYP450 2C19 inhibitorNon-inhibitor0.8929
CYP450 3A4 inhibitorNon-inhibitor0.9178
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8838
Ames testNon AMES toxic0.6958
CarcinogenicityNon-carcinogens0.9301
BiodegradationNot ready biodegradable0.9566
Rat acute toxicity1.9039 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9679
hERG inhibition (predictor II)Non-inhibitor0.953
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-MSsplash10-0a4l-9700000000-67b5b085fca57d5919eb
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0290000000-f86acd5edf780aa4e957
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0490000000-26aa586b3dfa2f936320
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a6r-5910000000-d61491f291478d08eb67
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9620000000-865058c23fb90ba12928
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-002r-9100000000-9b48f9663136ff859e78
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9300000000-acb8682725c6e9dcdf44
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]-139.77588
predicted
DeepCCS 1.0 (2019)
[M+H]+142.17143
predicted
DeepCCS 1.0 (2019)
[M+Na]+149.18016
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Hemagglutinin-neuraminidase
Kind
Protein
Organism
NDV
Pharmacological action
Unknown
General Function
Exo-alpha-(2->8)-sialidase activity
Specific Function
Attaches the virus to sialic acid-containing cell receptors and thereby initiating infection. Binding of HN protein to the receptor induces a conformational change that allows the F protein to trig...
Gene Name
HN
Uniprot ID
P32884
Uniprot Name
Hemagglutinin-neuraminidase
Molecular Weight
63141.66 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 June 12, 2020 16:52