Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- 4-Deoxy-Alpha-D-Glucose
- DrugBank Accession Number
- DB02670
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 4-Deoxy-Alpha-D-Glucose (DB02670)
- Weight
- Average: 164.1565
Monoisotopic: 164.068473494 - Chemical Formula
- C6H12O5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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Not Available
- Mechanism of action
Target Actions Organism UCyclomaltodextrin glucanotransferase Not Available Bacillus circulans USWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 5 Not Available Humans - 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- 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
- External Links
- 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
Clinical Trial & Rare Diseases Add-on Data Package
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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
Property Value Source Water Solubility 1020.0 mg/mL ALOGPS logP -2.6 ALOGPS logP -2.2 Chemaxon logS 0.79 ALOGPS pKa (Strongest Acidic) 11.33 Chemaxon pKa (Strongest Basic) -2.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 90.15 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 34.83 m3·mol-1 Chemaxon Polarizability 15.56 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.7254 Blood Brain Barrier + 0.5661 Caco-2 permeable - 0.8788 P-glycoprotein substrate Non-substrate 0.623 P-glycoprotein inhibitor I Non-inhibitor 0.9418 P-glycoprotein inhibitor II Non-inhibitor 0.983 Renal organic cation transporter Non-inhibitor 0.9102 CYP450 2C9 substrate Non-substrate 0.8478 CYP450 2D6 substrate Non-substrate 0.881 CYP450 3A4 substrate Non-substrate 0.6906 CYP450 1A2 substrate Non-inhibitor 0.9843 CYP450 2C9 inhibitor Non-inhibitor 0.9793 CYP450 2D6 inhibitor Non-inhibitor 0.9638 CYP450 2C19 inhibitor Non-inhibitor 0.9742 CYP450 3A4 inhibitor Non-inhibitor 0.9729 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9858 Ames test Non AMES toxic 0.8511 Carcinogenicity Non-carcinogens 0.9616 Biodegradation Ready biodegradable 0.9385 Rat acute toxicity 0.9638 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9648 hERG inhibition (predictor II) Non-inhibitor 0.9462
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0f7w-9800000000-7869b658abe47f2336eb Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004j-0900000000-22d52a092a67cc2c81f1 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0r09-7900000000-4c33ddfaf6961024fa58 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0ar4-9700000000-d6b05f4e6ad3ff77aecb Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0abc-9200000000-fa18b6e12286482f828c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0abc-9000000000-9890d82c41fe4069e73d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9100000000-c58081c4e71b1212c3ca Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 130.6825 predictedDeepCCS 1.0 (2019) [M+H]+ 133.07826 predictedDeepCCS 1.0 (2019) [M+Na]+ 140.0742 predictedDeepCCS 1.0 (2019)
Targets
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- 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
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 that possesses intrinsic ATP-dependent nucleosome-remodeling activity (PubMed:12972596, PubMed:28801535). Catalytic subunit of ISWI chromatin-remodeling complexes, which form ordered nucleosome arrays on chromatin and facilitate access to DNA during DNA-templated processes such as DNA replication, transcription, and repair; this may require intact histone H4 tails (PubMed:10880450, PubMed:12198550, PubMed:12434153, PubMed:12972596, PubMed:23911928, PubMed:28801535). Within the ISWI chromatin-remodeling complexes, slides edge- and center-positioned histone octamers away from their original location on the DNA template (PubMed:28801535). Catalytic activity and histone octamer sliding propensity is regulated and determined by components of the ISWI chromatin-remodeling complexes (PubMed:28801535). The BAZ1A/ACF1-, BAZ1B/WSTF-, BAZ2A/TIP5- and BAZ2B-containing ISWI chromatin-remodeling complexes regulate the spacing of nucleosomes along the chromatin and have the ability to slide mononucleosomes to the center of a DNA template in an ATP-dependent manner (PubMed:14759371, PubMed:15543136, PubMed:28801535). The CECR2- and RSF1-containing ISWI chromatin-remodeling complexes do not have the ability to slide mononucleosomes to the center of a DNA template (PubMed:28801535). Binds to core histones together with RSF1, and is required for the assembly of regular nucleosome arrays by the RSF-5 ISWI chromatin-remodeling complex (PubMed:12972596). Involved in DNA replication and together with BAZ1A/ACF1 is required for replication of pericentric heterochromatin in S-phase (PubMed:12434153). Probably plays a role in repression of RNA polymerase I dependent transcription of the rDNA locus, through the recruitment of the SIN3/HDAC1 corepressor complex to the rDNA promoter (By similarity). Essential component of the WICH-5 ISWI chromatin-remodeling complex (also called the WICH complex), a chromatin-remodeling complex that mobilizes nucleosomes and reconfigures irregular chromatin to a regular nucleosomal array structure (PubMed:11980720, PubMed:15543136). The WICH-5 ISWI chromatin-remodeling complex regulates the transcription of various genes, has a role in RNA polymerase I transcription (By similarity). Within the B-WICH complex has a role in RNA polymerase III transcription (PubMed:16603771). Mediates the histone H2AX phosphorylation at 'Tyr-142', and is involved in the maintenance of chromatin structures during DNA replication processes (By similarity). Essential component of NoRC-5 ISWI chromatin-remodeling complex, a complex that mediates silencing of a fraction of rDNA by recruiting histone-modifying enzymes and DNA methyltransferases, leading to heterochromatin formation and transcriptional silencing (By similarity)
- Specific Function
- Atp binding
- 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- 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