[2(Formyl-Hydroxy-Amino)-Ethyl]-Phosphonic Acid

Identification

Generic Name
[2(Formyl-Hydroxy-Amino)-Ethyl]-Phosphonic Acid
DrugBank Accession Number
DB03135
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 169.0731
Monoisotopic: 169.014008883
Chemical Formula
C3H8NO5P
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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Avoid life-threatening adverse drug events & improve clinical decision support.
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UTriosephosphate isomeraseNot AvailableHumans
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
Adverseeffects
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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 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
PubChem Compound
446273
PubChem Substance
46504457
ChemSpider
393675
PDBe Ligand
129
PDB Entries
1if2

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 Solubility21.5 mg/mLALOGPS
logP-1.2ALOGPS
logP-2.4ChemAxon
logS-0.9ALOGPS
pKa (Strongest Acidic)1.79ChemAxon
pKa (Strongest Basic)-5.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area98.07 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity31.97 m3·mol-1ChemAxon
Polarizability13.13 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.8936
Blood Brain Barrier+0.876
Caco-2 permeable-0.6595
P-glycoprotein substrateNon-substrate0.7413
P-glycoprotein inhibitor INon-inhibitor0.8807
P-glycoprotein inhibitor IINon-inhibitor0.9252
Renal organic cation transporterNon-inhibitor0.9169
CYP450 2C9 substrateNon-substrate0.7895
CYP450 2D6 substrateNon-substrate0.8082
CYP450 3A4 substrateNon-substrate0.5947
CYP450 1A2 substrateNon-inhibitor0.8083
CYP450 2C9 inhibitorNon-inhibitor0.8499
CYP450 2D6 inhibitorNon-inhibitor0.9186
CYP450 2C19 inhibitorNon-inhibitor0.8184
CYP450 3A4 inhibitorNon-inhibitor0.662
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9658
Ames testAMES toxic0.5491
CarcinogenicityNon-carcinogens0.6445
BiodegradationNot ready biodegradable0.725
Rat acute toxicity2.2996 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9156
hERG inhibition (predictor II)Non-inhibitor0.8816
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Drugtargets2
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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
  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]
  3. 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 on June 13, 2005 13:24 / Updated on June 12, 2020 16:52