NAV

2-Amino-Vinyl-Phosphate

Identification

Generic Name
2-Amino-Vinyl-Phosphate
DrugBank Accession Number
DB02907
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 139.0471
Monoisotopic: 139.003444197
Chemical Formula
C2H6NO4P
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UFerrichrome-iron receptorNot AvailableEscherichia 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
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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
PubChem Compound
6120722
PubChem Substance
46507974
ChemSpider
15732679
ZINC
ZINC000006360400
PDBe Ligand
EAP
PDB Entries
1qff / 2grx

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility18.8 mg/mLALOGPS
logP-1.5ALOGPS
logP-1.4Chemaxon
logS-0.87ALOGPS
pKa (Strongest Acidic)1.66Chemaxon
pKa (Strongest Basic)-3.6Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area92.78 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity26.46 m3·mol-1Chemaxon
Polarizability10.18 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.5086
Blood Brain Barrier+0.7061
Caco-2 permeable-0.6886
P-glycoprotein substrateNon-substrate0.802
P-glycoprotein inhibitor INon-inhibitor0.9487
P-glycoprotein inhibitor IINon-inhibitor0.9695
Renal organic cation transporterNon-inhibitor0.9584
CYP450 2C9 substrateNon-substrate0.7844
CYP450 2D6 substrateNon-substrate0.8363
CYP450 3A4 substrateNon-substrate0.7273
CYP450 1A2 substrateNon-inhibitor0.8216
CYP450 2C9 inhibitorNon-inhibitor0.879
CYP450 2D6 inhibitorNon-inhibitor0.8866
CYP450 2C19 inhibitorNon-inhibitor0.8284
CYP450 3A4 inhibitorNon-inhibitor0.8655
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9195
Ames testNon AMES toxic0.7106
CarcinogenicityCarcinogens 0.5
BiodegradationNot ready biodegradable0.8558
Rat acute toxicity1.9959 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8993
hERG inhibition (predictor II)Non-inhibitor0.9503
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0002-9100000000-18b9668f474d8a5de08a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-6812b9876ecd59f06c3c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-003r-9000000000-28770105c35e67ffb791
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0005-9000000000-797b22dd40f84ac30c7c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01t9-9000000000-e999b1f5ea8c09ec6a92
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-7d32cd398b3800a40cb7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-311a84cf7c23e2518da6
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-114.74791
predicted
DeepCCS 1.0 (2019)
[M+H]+117.82693
predicted
DeepCCS 1.0 (2019)
[M+Na]+126.50613
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Ferrichrome-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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. 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]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52