NAV

Phosphonoacetohydroxamic Acid

Identification

Generic Name
Phosphonoacetohydroxamic Acid
DrugBank Accession Number
DB03645
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 155.0465
Monoisotopic: 154.998358819
Chemical Formula
C2H6NO5P
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
UBeta-enolaseNot 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
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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
organic phosphonate, hydroxamic acid (CHEBI:44692)
Affected organisms
Not Available

Chemical Identifiers

UNII
QMJ2VH9SGQ
CAS number
Not Available
InChI Key
LDKRAXXVBWHMRH-UHFFFAOYSA-N
InChI
InChI=1S/C2H6NO5P/c4-2(3-5)1-9(6,7)8/h5H,1H2,(H,3,4)(H2,6,7,8)
IUPAC Name
[(hydroxycarbamoyl)methyl]phosphonic acid
SMILES
ONC(=O)CP(O)(O)=O

References

General References
Not Available
PubChem Compound
445375
PubChem Substance
46507225
ChemSpider
393026
BindingDB
204923
ChEBI
44692
ChEMBL
CHEMBL328944
ZINC
ZINC000005828202
PDBe Ligand
PAH
PDB Entries
1ebg / 1els / 1l8p / 2ptz / 2pu0 / 4za0

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 Solubility19.0 mg/mLALOGPS
logP-1.3ALOGPS
logP-2.5Chemaxon
logS-0.91ALOGPS
pKa (Strongest Acidic)1.66Chemaxon
pKa (Strongest Basic)-5.5Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area106.86 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity27.22 m3·mol-1Chemaxon
Polarizability11 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.5713
Blood Brain Barrier+0.9494
Caco-2 permeable-0.6702
P-glycoprotein substrateNon-substrate0.8306
P-glycoprotein inhibitor INon-inhibitor0.9086
P-glycoprotein inhibitor IINon-inhibitor0.9625
Renal organic cation transporterNon-inhibitor0.9579
CYP450 2C9 substrateNon-substrate0.8121
CYP450 2D6 substrateNon-substrate0.8178
CYP450 3A4 substrateNon-substrate0.6187
CYP450 1A2 substrateNon-inhibitor0.8111
CYP450 2C9 inhibitorNon-inhibitor0.9037
CYP450 2D6 inhibitorNon-inhibitor0.9241
CYP450 2C19 inhibitorNon-inhibitor0.8864
CYP450 3A4 inhibitorNon-inhibitor0.9409
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9905
Ames testAMES toxic0.5536
CarcinogenicityNon-carcinogens0.671
BiodegradationNot ready biodegradable0.5628
Rat acute toxicity2.2079 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9879
hERG inhibition (predictor II)Non-inhibitor0.9562
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-MSsplash10-001i-9400000000-4dca05c7e0ef22d7d362
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0bu0-9300000000-888d7f7bce05254fa3f3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03gi-9000000000-3c99cfde82f97e914366
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-9300000000-81186658f9f81590d91f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01t9-9000000000-3140a949885a963beefc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01q9-9000000000-e981c57200a93bd45d15
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-2ba1fff4a25dabfcd470
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]-119.20254
predicted
DeepCCS 1.0 (2019)
[M+H]+122.01158
predicted
DeepCCS 1.0 (2019)
[M+Na]+130.53395
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Beta-enolase
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Phosphopyruvate hydratase activity
Specific Function
Appears to have a function in striated muscle development and regeneration.
Gene Name
ENO3
Uniprot ID
P13929
Uniprot Name
Beta-enolase
Molecular Weight
46986.485 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 at June 13, 2005 13:24 / Updated at June 12, 2020 16:52