Identification
- Generic Name
- D-Gluco-2,5-Anhydro-1-Deoxy-1-Phosphonohexitol-6-Phosphate
- DrugBank Accession Number
- DB02393
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for D-Gluco-2,5-Anhydro-1-Deoxy-1-Phosphonohexitol-6-Phosphate (DB02393)
- Weight
- Average: 308.1169
Monoisotopic: 308.006219692 - Chemical Formula
- C6H14O10P2
- 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
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism U6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 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.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 pentose phosphates. These are carbohydrate derivatives containing a pentose 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
- Pentose phosphates
- Alternative Parents
- C-glycosyl compounds / Monosaccharide phosphates / Monoalkyl phosphates / Tetrahydrofurans / Organic phosphonic acids / Secondary alcohols / 1,2-diols / Oxacyclic compounds / Dialkyl ethers / Organopnictogen compounds show 3 more
- Substituents
- 1,2-diol / Alcohol / Aliphatic heteromonocyclic compound / Alkyl phosphate / C-glycosyl compound / Dialkyl ether / Ether / Glycosyl compound / Hydrocarbon derivative / Monoalkyl phosphate show 14 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
- YBOWGOLYQKBCFB-JGWLITMVSA-N
- InChI
- InChI=1S/C6H14O10P2/c7-5-3(1-15-18(12,13)14)16-4(6(5)8)2-17(9,10)11/h3-8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/t3-,4+,5-,6-/m1/s1
- IUPAC Name
- {[(2R,3S,4S,5R)-3,4-dihydroxy-5-(phosphonomethyl)oxolan-2-yl]methoxy}phosphonic acid
- SMILES
- [H][C@]1(O)[C@]([H])(O)[C@]([H])(CP(O)(O)=O)O[C@]1([H])COP(O)(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 444761
- PubChem Substance
- 46506678
- ChemSpider
- 392591
- ZINC
- ZINC000005829950
- PDBe Ligand
- FDQ
- PDB Entries
- 1c81
Clinical Trials
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 21.8 mg/mL ALOGPS logP -1.6 ALOGPS logP -3.5 Chemaxon logS -1.2 ALOGPS pKa (Strongest Acidic) 1.12 Chemaxon pKa (Strongest Basic) -3.6 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 173.98 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 54.81 m3·mol-1 Chemaxon Polarizability 23.57 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9174 Blood Brain Barrier + 0.9165 Caco-2 permeable - 0.7041 P-glycoprotein substrate Non-substrate 0.634 P-glycoprotein inhibitor I Non-inhibitor 0.7103 P-glycoprotein inhibitor II Non-inhibitor 0.9716 Renal organic cation transporter Non-inhibitor 0.8902 CYP450 2C9 substrate Non-substrate 0.8381 CYP450 2D6 substrate Non-substrate 0.8236 CYP450 3A4 substrate Non-substrate 0.5843 CYP450 1A2 substrate Non-inhibitor 0.8811 CYP450 2C9 inhibitor Non-inhibitor 0.8809 CYP450 2D6 inhibitor Non-inhibitor 0.917 CYP450 2C19 inhibitor Non-inhibitor 0.8399 CYP450 3A4 inhibitor Non-inhibitor 0.9839 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9811 Ames test Non AMES toxic 0.775 Carcinogenicity Non-carcinogens 0.8611 Biodegradation Not ready biodegradable 0.7089 Rat acute toxicity 2.1347 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8269 hERG inhibition (predictor II) Non-inhibitor 0.8651
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Identical protein binding
- Specific Function
- Synthesis and degradation of fructose 2,6-bisphosphate.
- Gene Name
- PFKFB1
- Uniprot ID
- P16118
- Uniprot Name
- 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1
- Molecular Weight
- 54680.86 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 July 02, 2020 13:16