NAV

4-Deoxy-Alpha-D-Glucose

Identification

Generic Name
4-Deoxy-Alpha-D-Glucose
DrugBank Accession Number
DB02670
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 164.1565
Monoisotopic: 164.068473494
Chemical Formula
C6H12O5
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
UCyclomaltodextrin glucanotransferaseNot AvailableBacillus circulans
USWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 5Not 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 oxanes. These are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Oxanes
Sub Class
Not Available
Direct Parent
Oxanes
Alternative Parents
Secondary alcohols / Hemiacetals / Polyols / Oxacyclic compounds / Primary alcohols / Hydrocarbon derivatives
Substituents
Alcohol / Aliphatic heteromonocyclic compound / Hemiacetal / Hydrocarbon derivative / Organic oxygen compound / Organooxygen compound / Oxacycle / Oxane / Polyol / Primary alcohol
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
HDEMQQHXNOJATE-AZGQCCRYSA-N
InChI
InChI=1S/C6H12O5/c7-2-3-1-4(8)5(9)6(10)11-3/h3-10H,1-2H2/t3-,4-,5+,6-/m0/s1
IUPAC Name
(2S,3R,4S,6S)-6-(hydroxymethyl)oxane-2,3,4-triol
SMILES
[H][C@]1(O)C[C@@]([H])(CO)O[C@]([H])(O)[C@]1([H])O

References

General References
Not Available
PubChem Compound
444914
PubChem Substance
46508502
ChemSpider
392706
ZINC
ZINC000005851312
PDBe Ligand
G4D
PDB Entries
1cxl / 1dbg / 1dbo / 1ofc / 2oww / 6lx2

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 Solubility1020.0 mg/mLALOGPS
logP-2.6ALOGPS
logP-2.2Chemaxon
logS0.79ALOGPS
pKa (Strongest Acidic)11.33Chemaxon
pKa (Strongest Basic)-2.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area90.15 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity34.83 m3·mol-1Chemaxon
Polarizability15.56 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.7254
Blood Brain Barrier+0.5661
Caco-2 permeable-0.8788
P-glycoprotein substrateNon-substrate0.623
P-glycoprotein inhibitor INon-inhibitor0.9418
P-glycoprotein inhibitor IINon-inhibitor0.983
Renal organic cation transporterNon-inhibitor0.9102
CYP450 2C9 substrateNon-substrate0.8478
CYP450 2D6 substrateNon-substrate0.881
CYP450 3A4 substrateNon-substrate0.6906
CYP450 1A2 substrateNon-inhibitor0.9843
CYP450 2C9 inhibitorNon-inhibitor0.9793
CYP450 2D6 inhibitorNon-inhibitor0.9638
CYP450 2C19 inhibitorNon-inhibitor0.9742
CYP450 3A4 inhibitorNon-inhibitor0.9729
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9858
Ames testNon AMES toxic0.8511
CarcinogenicityNon-carcinogens0.9616
BiodegradationReady biodegradable0.9385
Rat acute toxicity0.9638 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9648
hERG inhibition (predictor II)Non-inhibitor0.9462
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-MSsplash10-0f7w-9800000000-7869b658abe47f2336eb
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004j-0900000000-22d52a092a67cc2c81f1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0r09-7900000000-4c33ddfaf6961024fa58
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ar4-9700000000-d6b05f4e6ad3ff77aecb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0abc-9200000000-fa18b6e12286482f828c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0abc-9000000000-9890d82c41fe4069e73d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9100000000-c58081c4e71b1212c3ca
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]-130.6825
predicted
DeepCCS 1.0 (2019)
[M+H]+133.07826
predicted
DeepCCS 1.0 (2019)
[M+Na]+140.0742
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Cyclomaltodextrin glucanotransferase
Kind
Protein
Organism
Bacillus circulans
Pharmacological action
Unknown
General Function
Starch binding
Specific Function
Not Available
Gene Name
Not Available
Uniprot ID
P30920
Uniprot Name
Cyclomaltodextrin glucanotransferase
Molecular Weight
78046.265 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]
Details2. SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 5
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Helicase activity
Specific Function
Helicase that possesses intrinsic ATP-dependent nucleosome-remodeling activity. Complexes containing SMARCA5 are capable of forming ordered nucleosome arrays on chromatin; this may require intact h...
Gene Name
SMARCA5
Uniprot ID
O60264
Uniprot Name
SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 5
Molecular Weight
121904.335 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 August 01, 2020 13:45