2-Deoxy-Glucose-6-Phosphate
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Identification
- Generic Name
- 2-Deoxy-Glucose-6-Phosphate
- DrugBank Accession Number
- DB02604
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 244.1364
Monoisotopic: 244.034803904 - Chemical Formula
- C6H13O8P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism AGlycogen phosphorylase, muscle form inhibitorHumans - 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 hexose phosphates. These are carbohydrate derivatives containing a hexose substituted by one or more phosphate groups.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- Hexose phosphates
- Alternative Parents
- Monosaccharide phosphates / Monoalkyl phosphates / Oxanes / Secondary alcohols / Hemiacetals / 1,2-diols / Oxacyclic compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- 1,2-diol / Alcohol / Aliphatic heteromonocyclic compound / Alkyl phosphate / Hemiacetal / Hexose phosphate / Hydrocarbon derivative / Monoalkyl phosphate / Monosaccharide phosphate / Organic oxide
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- ZFR70WJ2SL
- CAS number
- Not Available
- InChI Key
- UQJFZAAGZAYVKZ-KAZBKCHUSA-N
- InChI
- InChI=1S/C6H13O8P/c7-3-1-5(8)14-4(6(3)9)2-13-15(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4-,5-,6+/m1/s1
- IUPAC Name
- {[(2R,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]methoxy}phosphonic acid
- SMILES
- O[C@H]1C[C@@H](O)[C@H](O)[C@@H](COP(O)(O)=O)O1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 46936435
- PubChem Substance
- 46506221
- ChemSpider
- 26329770
- ZINC
- ZINC000004097096
- PDBe Ligand
- 0NZ
- PDB Entries
- 4f9o
Clinical Trials
- Clinical Trials
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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 33.4 mg/mL ALOGPS logP -2.1 ALOGPS logP -2.2 Chemaxon logS -0.86 ALOGPS pKa (Strongest Acidic) 1.22 Chemaxon pKa (Strongest Basic) -3.3 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 136.68 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 45.29 m3·mol-1 Chemaxon Polarizability 20.22 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 - 0.9877 Blood Brain Barrier + 0.7726 Caco-2 permeable - 0.7213 P-glycoprotein substrate Non-substrate 0.6385 P-glycoprotein inhibitor I Non-inhibitor 0.7977 P-glycoprotein inhibitor II Non-inhibitor 0.987 Renal organic cation transporter Non-inhibitor 0.9165 CYP450 2C9 substrate Non-substrate 0.8237 CYP450 2D6 substrate Non-substrate 0.8327 CYP450 3A4 substrate Non-substrate 0.5759 CYP450 1A2 substrate Non-inhibitor 0.9182 CYP450 2C9 inhibitor Non-inhibitor 0.9113 CYP450 2D6 inhibitor Non-inhibitor 0.9168 CYP450 2C19 inhibitor Non-inhibitor 0.8852 CYP450 3A4 inhibitor Non-inhibitor 0.9786 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9864 Ames test Non AMES toxic 0.7884 Carcinogenicity Non-carcinogens 0.9223 Biodegradation Ready biodegradable 0.5555 Rat acute toxicity 2.2289 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.897 hERG inhibition (predictor II) Non-inhibitor 0.88
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-002b-9420000000-a1aaaf7a2b76800ed6f2 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-9010000000-25032a6a14f30b992f05 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-002b-9000000000-559ffc245e564b46d473 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000t-9100000000-e543ca3f2798c2addc26 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-b8fcf4cc180fb850376a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-001j-9200000000-e2246442038c5d03799e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-96f6611a51c661010a05 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]- 140.88237 predictedDeepCCS 1.0 (2019) [M+H]+ 143.27794 predictedDeepCCS 1.0 (2019) [M+Na]+ 149.73238 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGlycogen phosphorylase, muscle form
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Allosteric enzyme that catalyzes the rate-limiting step in glycogen catabolism, the phosphorolytic cleavage of glycogen to produce glucose-1-phosphate, and plays a central role in maintaining cellular and organismal glucose homeostasis
- Specific Function
- glycogen phosphorylase activity
- Gene Name
- PYGM
- Uniprot ID
- P11217
- Uniprot Name
- Glycogen phosphorylase, muscle form
- Molecular Weight
- 97091.265 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]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at June 13, 2005 13:24 / Updated at August 26, 2024 19:22