NAV

Deoxy-2-fluoro-beta-D-cellotrioside

Identification

Generic Name
Deoxy-2-fluoro-beta-D-cellotrioside
DrugBank Accession Number
DB01633
Background

Not Available

Type
Small Molecule
Groups
Experimental, Investigational
Structure
3D
Similar Structures
Weight
Average: 506.4281
Monoisotopic: 506.164698527
Chemical Formula
C18H31FO15
Synonyms
  • β-D-Glucopyranosyl-(1->4)-β-D-glucopyranosyl-(1->4)-2-deoxy-2-fluoro-α-D-glucopyranose
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Pharmacology

Indication

Not Available

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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

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 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
Acetal / Alcohol / Aliphatic heteromonocyclic compound / Alkyl fluoride / Alkyl halide / Fluorohydrin / Glycosyl compound / Halohydrin / Hemiacetal / Hydrocarbon derivative
show 10 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
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

References

General References
Not Available
PubChem Compound
445968
PubChem Substance
46507333
ChemSpider
393446
ZINC
ZINC000014880013
PDB Entries
1h11 / 1qi2 / 6a3h

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 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/MSsplash10-0a4s-0907580000-036fd9fc526663a1d2b7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0103390000-2b2cac6cd8f45e414110
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-06si-0901220000-5162265576e318592f2f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-3116970000-0ca4baa26d000e67ddeb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03fs-1932310000-edeade88248ca7a35ea9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0059-1914010000-bdf4fe5e5657c99c4fba
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-180.57303
predicted
DeepCCS 1.0 (2019)
[M+H]+182.31465
predicted
DeepCCS 1.0 (2019)
[M+Na]+188.47502
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Endoglucanase 5A
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. [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 16:51