2-Deoxy-2-Amino Glucitol-6-Phosphate
Identification
- Name
- 2-Deoxy-2-Amino Glucitol-6-Phosphate
- Accession Number
- DB02445
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-Deoxy-2-Amino Glucitol-6-Phosphate (DB02445)
- Weight
- Average: 261.1669
Monoisotopic: 261.061353005 - Chemical Formula
- C6H16NO8P
- Synonyms
- Not Available
Pharmacology
Accelerate your drug discovery research with the industry’s only fully connected ADMET dataset, ideal for:Accelerate your drug discovery research with our fully connected ADMET dataset- Indication
- Not Available
- Contraindications & Blackbox Warnings
Contraindications & Blackbox WarningsWith our commercial data, access important information on dangerous risks, contraindications, and adverse effects.Our Blackbox Warnings cover Risks, Contraindications, and Adverse Effects- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UGlucosamine-6-phosphate isomerase 1 Not Available Humans UGlucosamine-6-phosphate deaminase Not Available Escherichia coli (strain K12) UGlutamine--fructose-6-phosphate aminotransferase [isomerizing] Not Available Escherichia coli (strain K12) - 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
Reduce medical errorsand improve treatment outcomes with our comprehensive & structured data on drug adverse effects.Reduce medical errors & improve treatment outcomes with our adverse effects data- Toxicity
- Not Available
- Affected organisms
- 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 monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked to the carbohydrate unit.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- Monosaccharide phosphates
- Alternative Parents
- Monoalkyl phosphates / 1,3-aminoalcohols / Secondary alcohols / 1,2-aminoalcohols / Polyols / Primary alcohols / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives
- Substituents
- 1,2-aminoalcohol / 1,3-aminoalcohol / Alcohol / Aliphatic acyclic compound / Alkyl phosphate / Amine / Hydrocarbon derivative / Monoalkyl phosphate / Monosaccharide phosphate / Organic nitrogen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- LBNVXZROMBUNNQ-SLPGGIOYSA-N
- InChI
- InChI=1S/C6H16NO8P/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h3-6,8-11H,1-2,7H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1
- IUPAC Name
- {[(2R,3S,4R,5S)-5-amino-2,3,4,6-tetrahydroxyhexyl]oxy}phosphonic acid
- SMILES
- [H][C@](N)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)COP(O)(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 446113
- PubChem Substance
- 46505743
- ChemSpider
- 393555
- ChEMBL
- CHEMBL396380
- ZINC
- ZINC000003870803
- PDBe Ligand
- AGP
- PDB Entries
- 1hor / 1mos / 1ne7 / 2zj4 / 6svo
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 25.5 mg/mL ALOGPS logP -2.7 ALOGPS logP -5 ChemAxon logS -1 ALOGPS pKa (Strongest Acidic) 1.49 ChemAxon pKa (Strongest Basic) 8.61 ChemAxon Physiological Charge -1 ChemAxon Hydrogen Acceptor Count 8 ChemAxon Hydrogen Donor Count 7 ChemAxon Polar Surface Area 173.7 Å2 ChemAxon Rotatable Bond Count 7 ChemAxon Refractivity 50.93 m3·mol-1 ChemAxon Polarizability 22.33 Å3 ChemAxon Number of Rings 0 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 - 0.9157 Blood Brain Barrier - 0.695 Caco-2 permeable - 0.6873 P-glycoprotein substrate Non-substrate 0.7161 P-glycoprotein inhibitor I Non-inhibitor 0.8641 P-glycoprotein inhibitor II Non-inhibitor 0.9725 Renal organic cation transporter Non-inhibitor 0.929 CYP450 2C9 substrate Non-substrate 0.8302 CYP450 2D6 substrate Non-substrate 0.8015 CYP450 3A4 substrate Non-substrate 0.6834 CYP450 1A2 substrate Non-inhibitor 0.8851 CYP450 2C9 inhibitor Non-inhibitor 0.8973 CYP450 2D6 inhibitor Non-inhibitor 0.902 CYP450 2C19 inhibitor Non-inhibitor 0.8688 CYP450 3A4 inhibitor Non-inhibitor 0.8981 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9748 Ames test Non AMES toxic 0.7336 Carcinogenicity Non-carcinogens 0.8143 Biodegradation Not ready biodegradable 0.673 Rat acute toxicity 1.9752 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9407 hERG inhibition (predictor II) Non-inhibitor 0.8911
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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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Hydrolase activity
- Specific Function
- Seems to trigger calcium oscillations in mammalian eggs. These oscillations serve as the essential trigger for egg activation and early development of the embryo (By similarity).
- Gene Name
- GNPDA1
- Uniprot ID
- P46926
- Uniprot Name
- Glucosamine-6-phosphate isomerase 1
- Molecular Weight
- 32668.29 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. [PubMed:17139284]
- 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. [PubMed:17016423]
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Identical protein binding
- Specific Function
- Catalyzes the reversible isomerization-deamination of glucosamine 6-phosphate (GlcN6P) to form fructose 6-phosphate (Fru6P) and ammonium ion.
- Gene Name
- nagB
- Uniprot ID
- P0A759
- Uniprot Name
- Glucosamine-6-phosphate deaminase
- Molecular Weight
- 29774.005 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. [PubMed:17139284]
- 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. [PubMed:17016423]
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Glutamine-fructose-6-phosphate transaminase (isomerizing) activity
- Specific Function
- Catalyzes the first step in hexosamine metabolism, converting fructose-6P into glucosamine-6P using glutamine as a nitrogen source.
- Gene Name
- glmS
- Uniprot ID
- P17169
- Uniprot Name
- Glutamine--fructose-6-phosphate aminotransferase [isomerizing]
- Molecular Weight
- 66893.7 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. [PubMed:17139284]
- 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. [PubMed:17016423]
Drug created on June 13, 2005 13:24 / Updated on July 02, 2020 13:16