2-Amino-Vinyl-Phosphate
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Identification
- Generic Name
- 2-Amino-Vinyl-Phosphate
- DrugBank Accession Number
- DB02907
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 139.0471
Monoisotopic: 139.003444197 - Chemical Formula
- C2H6NO4P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UFerrichrome-iron receptor 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 phosphate esters. These are organic compounds containing phosphoric acid ester functional group, with the general structure R1P(=O)(R2)OR3. R1,R2 = O,N, or halogen atom; R3 = organyl group.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Organic phosphoric acids and derivatives
- Sub Class
- Phosphate esters
- Direct Parent
- Phosphate esters
- Alternative Parents
- Enamines / Organopnictogen compounds / Organooxygen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives
- Substituents
- Aliphatic acyclic compound / Amine / Enamine / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organonitrogen compound / Organooxygen compound / Organopnictogen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- KYMLMTPYCDIFEC-OWOJBTEDSA-N
- InChI
- InChI=1S/C2H6NO4P/c3-1-2-7-8(4,5)6/h1-2H,3H2,(H2,4,5,6)/b2-1+
- IUPAC Name
- {[(1E)-2-aminoethenyl]oxy}phosphonic acid
- SMILES
- N\C=C\OP(O)(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6120722
- PubChem Substance
- 46507974
- ChemSpider
- 15732679
- ZINC
- ZINC000006360400
- PDBe Ligand
- EAP
- PDB Entries
- 1qff / 2grx
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 18.8 mg/mL ALOGPS logP -1.5 ALOGPS logP -1.4 Chemaxon logS -0.87 ALOGPS pKa (Strongest Acidic) 1.66 Chemaxon pKa (Strongest Basic) -3.6 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 92.78 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 26.46 m3·mol-1 Chemaxon Polarizability 10.18 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 + 0.5086 Blood Brain Barrier + 0.7061 Caco-2 permeable - 0.6886 P-glycoprotein substrate Non-substrate 0.802 P-glycoprotein inhibitor I Non-inhibitor 0.9487 P-glycoprotein inhibitor II Non-inhibitor 0.9695 Renal organic cation transporter Non-inhibitor 0.9584 CYP450 2C9 substrate Non-substrate 0.7844 CYP450 2D6 substrate Non-substrate 0.8363 CYP450 3A4 substrate Non-substrate 0.7273 CYP450 1A2 substrate Non-inhibitor 0.8216 CYP450 2C9 inhibitor Non-inhibitor 0.879 CYP450 2D6 inhibitor Non-inhibitor 0.8866 CYP450 2C19 inhibitor Non-inhibitor 0.8284 CYP450 3A4 inhibitor Non-inhibitor 0.8655 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9195 Ames test Non AMES toxic 0.7106 Carcinogenicity Carcinogens 0.5 Biodegradation Not ready biodegradable 0.8558 Rat acute toxicity 1.9959 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8993 hERG inhibition (predictor II) Non-inhibitor 0.9503
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0002-9100000000-18b9668f474d8a5de08a Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0900000000-6812b9876ecd59f06c3c Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-003r-9000000000-28770105c35e67ffb791 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0005-9000000000-797b22dd40f84ac30c7c Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-01t9-9000000000-e999b1f5ea8c09ec6a92 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-7d32cd398b3800a40cb7 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-311a84cf7c23e2518da6 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]- 114.74791 predictedDeepCCS 1.0 (2019) [M+H]+ 117.82693 predictedDeepCCS 1.0 (2019) [M+Na]+ 126.50613 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsFerrichrome-iron receptor
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Virion binding
- Specific Function
- This receptor binds the ferrichrome-iron ligand. It interacts with the TonB protein, which is responsible for energy coupling of the ferrichrome-promoted iron transport system. Acts as a receptor f...
- Gene Name
- fhuA
- Uniprot ID
- P06971
- Uniprot Name
- Ferrichrome-iron receptor
- Molecular Weight
- 82181.75 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52