[2(Formyl-Hydroxy-Amino)-Ethyl]-Phosphonic Acid
Star0
Identification
- Generic Name
- [2(Formyl-Hydroxy-Amino)-Ethyl]-Phosphonic Acid
- DrugBank Accession Number
- DB03135
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 169.0731
Monoisotopic: 169.014008883 - Chemical Formula
- C3H8NO5P
- 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
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UTriosephosphate isomerase 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 organic phosphonic acids. These are organic compounds containing phosphonic acid.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Organic phosphonic acids and derivatives
- Sub Class
- Organic phosphonic acids
- Direct Parent
- Organic phosphonic acids
- Alternative Parents
- Hydroxamic acids / Organopnictogen compounds / Organophosphorus compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic acyclic compound / Carbonyl group / Carboxylic acid derivative / Hydrocarbon derivative / Hydroxamic acid / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organonitrogen compound / Organooxygen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 8Y97C7OS7S
- CAS number
- Not Available
- InChI Key
- NBAIGNUEKZLOMI-UHFFFAOYSA-N
- InChI
- InChI=1S/C3H8NO5P/c5-3-4(6)1-2-10(7,8)9/h3,6H,1-2H2,(H2,7,8,9)
- IUPAC Name
- [2-(N-hydroxyformamido)ethyl]phosphonic acid
- SMILES
- ON(CCP(O)(O)=O)C=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1if2
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 21.5 mg/mL ALOGPS logP -1.2 ALOGPS logP -2.4 Chemaxon logS -0.9 ALOGPS pKa (Strongest Acidic) 1.79 Chemaxon pKa (Strongest Basic) -5.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 98.07 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 31.97 m3·mol-1 Chemaxon Polarizability 13.13 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 - 0.8936 Blood Brain Barrier + 0.876 Caco-2 permeable - 0.6595 P-glycoprotein substrate Non-substrate 0.7413 P-glycoprotein inhibitor I Non-inhibitor 0.8807 P-glycoprotein inhibitor II Non-inhibitor 0.9252 Renal organic cation transporter Non-inhibitor 0.9169 CYP450 2C9 substrate Non-substrate 0.7895 CYP450 2D6 substrate Non-substrate 0.8082 CYP450 3A4 substrate Non-substrate 0.5947 CYP450 1A2 substrate Non-inhibitor 0.8083 CYP450 2C9 inhibitor Non-inhibitor 0.8499 CYP450 2D6 inhibitor Non-inhibitor 0.9186 CYP450 2C19 inhibitor Non-inhibitor 0.8184 CYP450 3A4 inhibitor Non-inhibitor 0.662 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9658 Ames test AMES toxic 0.5491 Carcinogenicity Non-carcinogens 0.6445 Biodegradation Not ready biodegradable 0.725 Rat acute toxicity 2.2996 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9156 hERG inhibition (predictor II) Non-inhibitor 0.8816
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a7i-9500000000-828affcfcd710d817a51 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-1900000000-a0eb5d10a4983b5caa7f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0173-2900000000-23a34ea954e3532a0bad Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-9500000000-80585fcb2650cfc9e964 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-913359ad6a5b7493c29d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-01q9-9000000000-8496d77998153ad3d3e5 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-7cf05a7de91140eee38c 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]- 134.7287584 predictedDarkChem Lite v0.1.0 [M-H]- 122.08852 predictedDeepCCS 1.0 (2019) [M+H]+ 134.9277584 predictedDarkChem Lite v0.1.0 [M+H]+ 124.79135 predictedDeepCCS 1.0 (2019) [M+Na]+ 135.0636584 predictedDarkChem Lite v0.1.0 [M+Na]+ 133.84508 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
1. 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]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52