Deoxy-2-fluoro-beta-D-cellotrioside

Identification

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Name
Deoxy-2-fluoro-beta-D-cellotrioside
Accession Number
DB01633  (EXPT01406)
Type
Small Molecule
Groups
Experimental, Investigational
Description
Not Available
Structure
Thumb
Synonyms
  • β-D-Glucopyranosyl-(1->4)-β-D-glucopyranosyl-(1->4)-2-deoxy-2-fluoro-α-D-glucopyranose
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 506.4281
Monoisotopic: 506.164698527
Chemical Formula
C18H31FO15
InChI Key
BZNXZJAUEMJQJB-QSCMNUSVSA-N
InChI
InChI=1S/C18H31FO15/c19-7-9(24)14(5(2-21)30-16(7)29)33-18-13(28)11(26)15(6(3-22)32-18)34-17-12(27)10(25)8(23)4(1-20)31-17/h4-18,20-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16+,17+,18+/m1/s1
IUPAC Name
(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4S,5R,6S)-5-fluoro-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES
[H][C@]1(F)[C@@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UEndoglucanase 5ANot AvailableBacillus agaradhaerens
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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
PubChem Compound
445968
PubChem Substance
46507333
ChemSpider
393446
HET
FCT
PDB Entries
1h11 / 1qi2 / 6a3h

Clinical Trials

Clinical Trials
Not Available

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 Solubility258.0 mg/mLALOGPS
logP-2.2ALOGPS
logP-5.6ChemAxon
logS-0.29ALOGPS
pKa (Strongest Acidic)10.98ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area248.45 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity99.06 m3·mol-1ChemAxon
Polarizability46.71 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.9858
Blood Brain Barrier+0.8652
Caco-2 permeable-0.7513
P-glycoprotein substrateNon-substrate0.5413
P-glycoprotein inhibitor INon-inhibitor0.8313
P-glycoprotein inhibitor IINon-inhibitor0.9225
Renal organic cation transporterNon-inhibitor0.844
CYP450 2C9 substrateNon-substrate0.8761
CYP450 2D6 substrateNon-substrate0.8534
CYP450 3A4 substrateNon-substrate0.6547
CYP450 1A2 substrateNon-inhibitor0.8633
CYP450 2C9 inhibitorNon-inhibitor0.8544
CYP450 2D6 inhibitorNon-inhibitor0.8961
CYP450 2C19 inhibitorNon-inhibitor0.7832
CYP450 3A4 inhibitorNon-inhibitor0.9047
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8307
Ames testNon AMES toxic0.7453
CarcinogenicityNon-carcinogens0.9378
BiodegradationNot ready biodegradable0.9472
Rat acute toxicity1.9968 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9526
hERG inhibition (predictor II)Non-inhibitor0.7832
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Oligosaccharides
Alternative Parents
O-glycosyl compounds / Oxanes / Secondary alcohols / Hemiacetals / Fluorohydrins / Polyols / Oxacyclic compounds / Acetals / Primary alcohols / Organofluorides
show 2 more
Substituents
Oligosaccharide / Glycosyl compound / O-glycosyl compound / Oxane / Fluorohydrin / Halohydrin / Hemiacetal / Secondary alcohol / Organoheterocyclic compound / Oxacycle
show 10 more
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Bacillus agaradhaerens
Pharmacological action
Unknown
General Function
Cellulase activity
Specific Function
Not Available
Gene Name
cel5A
Uniprot ID
O85465
Uniprot Name
Endoglucanase 5A
Molecular Weight
44701.845 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. [PubMed:17139284]
  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. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on January 02, 2020 04:50