Phosphoglycolohydroxamic Acid
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Identification
- Generic Name
- Phosphoglycolohydroxamic Acid
- DrugBank Accession Number
- DB03026
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 171.0459
Monoisotopic: 170.993273441 - Chemical Formula
- C2H6NO6P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UD-tagatose-1,6-bisphosphate aldolase subunit KbaY Not Available Escherichia coli (strain K12) UFructose-bisphosphate aldolase class 2 Not Available Escherichia coli (strain K12) UTriosephosphate isomerase Not Available Humans UMethylglyoxal synthase Not Available Shigella flexneri URhamnulose-1-phosphate aldolase Not Available Escherichia coli (strain K12) UL-fuculose phosphate aldolase 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
- 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 monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Organic phosphoric acids and derivatives
- Sub Class
- Phosphate esters
- Direct Parent
- Monoalkyl phosphates
- Alternative Parents
- Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aliphatic acyclic compound / Hydrocarbon derivative / Monoalkyl phosphate / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organonitrogen compound / Organooxygen compound / Organopnictogen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- hydroxamic acid, amidoalkyl phosphate (CHEBI:28475)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 51528-59-7
- InChI Key
- BAXHHWZKQZIJID-UHFFFAOYSA-N
- InChI
- InChI=1S/C2H6NO6P/c4-2(3-5)1-9-10(6,7)8/h5H,1H2,(H,3,4)(H2,6,7,8)
- IUPAC Name
- [(hydroxycarbamoyl)methoxy]phosphonic acid
- SMILES
- ONC(=O)COP(O)(O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1b57 / 1gt7 / 1gvf / 1ik4 / 1tpb / 1tpc / 1tph / 1tpu / 1tpv / 1tpw … show 16 more
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 13.8 mg/mL ALOGPS logP -1.2 ALOGPS logP -2 Chemaxon logS -1.1 ALOGPS pKa (Strongest Acidic) 1.32 Chemaxon pKa (Strongest Basic) -5.6 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 116.09 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 28.81 m3·mol-1 Chemaxon Polarizability 12.04 Å3 Chemaxon Number of Rings 0 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 + 0.7766 Blood Brain Barrier + 0.954 Caco-2 permeable - 0.6567 P-glycoprotein substrate Non-substrate 0.801 P-glycoprotein inhibitor I Non-inhibitor 0.8684 P-glycoprotein inhibitor II Non-inhibitor 0.9219 Renal organic cation transporter Non-inhibitor 0.9589 CYP450 2C9 substrate Non-substrate 0.833 CYP450 2D6 substrate Non-substrate 0.8238 CYP450 3A4 substrate Non-substrate 0.6152 CYP450 1A2 substrate Non-inhibitor 0.8656 CYP450 2C9 inhibitor Non-inhibitor 0.8963 CYP450 2D6 inhibitor Non-inhibitor 0.9126 CYP450 2C19 inhibitor Non-inhibitor 0.8566 CYP450 3A4 inhibitor Non-inhibitor 0.9546 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9848 Ames test AMES toxic 0.5178 Carcinogenicity Non-carcinogens 0.7024 Biodegradation Not ready biodegradable 0.647 Rat acute toxicity 2.2512 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9929 hERG inhibition (predictor II) Non-inhibitor 0.9568
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0002-9300000000-be08fcb356adc8babc30 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-2900000000-f69cf2df83d7e6ec8e7a Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00or-9500000000-1e20b009fb00deedcfaa Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-9000000000-da91f11e1d9b95c178c8 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-ef724d5177083af378f0 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-000t-9000000000-cb2f3b618cc6f3d30673 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-ea07a0e285fd945e21bb 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]- 129.9980937 predictedDarkChem Lite v0.1.0 [M-H]- 119.96147 predictedDeepCCS 1.0 (2019) [M+H]+ 129.7803937 predictedDarkChem Lite v0.1.0 [M+H]+ 123.071 predictedDeepCCS 1.0 (2019) [M+Na]+ 130.1663937 predictedDarkChem Lite v0.1.0 [M+Na]+ 131.83577 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Catalytic subunit of the tagatose-1,6-bisphosphate aldolase KbaYZ, which catalyzes the reversible aldol condensation of dihydroxyacetone phosphate (DHAP or glycerone-phosphate) with glyceraldehyde ...
- Gene Name
- kbaY
- Uniprot ID
- P0AB74
- Uniprot Name
- D-tagatose-1,6-bisphosphate aldolase subunit KbaY
- Molecular Weight
- 31293.385 Da
References
2. DetailsFructose-bisphosphate aldolase class 2
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Catalyzes the aldol condensation of dihydroxyacetone phosphate (DHAP or glycerone-phosphate) with glyceraldehyde 3-phosphate (G3P) to form fructose 1,6-bisphosphate (FBP) in gluconeogenesis and the...
- Gene Name
- fbaA
- Uniprot ID
- P0AB71
- Uniprot Name
- Fructose-bisphosphate aldolase class 2
- Molecular Weight
- 39147.03 Da
References
3. DetailsTriosephosphate isomerase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Ubiquitin protein ligase binding
- Specific Function
- Not Available
- Gene Name
- TPI1
- Uniprot ID
- P60174
- Uniprot Name
- Triosephosphate isomerase
- Molecular Weight
- 30790.785 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]
4. DetailsMethylglyoxal synthase
- Kind
- Protein
- Organism
- Shigella flexneri
- Pharmacological action
- Unknown
- General Function
- Methylglyoxal synthase activity
- Specific Function
- Not Available
- Gene Name
- mgsA
- Uniprot ID
- P0A733
- Uniprot Name
- Methylglyoxal synthase
- Molecular Weight
- 16918.435 Da
References
5. DetailsRhamnulose-1-phosphate aldolase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Rhamnulose-1-phosphate aldolase activity
- Specific Function
- Catalyzes the reversible cleavage of L-rhamnulose-1-phosphate to dihydroxyacetone phosphate (DHAP) and L-lactaldehyde.
- Gene Name
- rhaD
- Uniprot ID
- P32169
- Uniprot Name
- Rhamnulose-1-phosphate aldolase
- Molecular Weight
- 30145.295 Da
References
6. DetailsL-fuculose phosphate aldolase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Catalyzes the cleavage of L-fuculose 1-phosphate to glycerone phosphate and L-lactaldehyde.
- Gene Name
- fucA
- Uniprot ID
- P0AB87
- Uniprot Name
- L-fuculose phosphate aldolase
- Molecular Weight
- 23775.11 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52