Phosphonopyruvate

Identification

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Name
Phosphonopyruvate
Accession Number
DB02522  (EXPT02646)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 168.042
Monoisotopic: 167.982374404
Chemical Formula
C3H5O6P
InChI Key
CHDDAVCOAOFSLD-UHFFFAOYSA-N
InChI
InChI=1S/C3H5O6P/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H2,7,8,9)
IUPAC Name
2-oxo-3-phosphonopropanoic acid
SMILES
OC(=O)C(=O)CP(O)(O)=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UPyruvate, phosphate dikinaseNot AvailableClostridium symbiosum
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
KEGG Compound
C02798
PubChem Compound
439811
PubChem Substance
46508869
ChemSpider
388862
ChEBI
30935
HET
PPR
PDB Entries
1kc7 / 2hjp

Clinical Trials

Clinical Trials
Not Available

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-1.9ALOGPS
logP-1.3ChemAxon
logS-0.95ALOGPS
pKa (Strongest Acidic)1.64ChemAxon
pKa (Strongest Basic)-10ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area111.9 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity28.98 m3·mol-1ChemAxon
Polarizability11.91 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.7197
Blood Brain Barrier+0.9511
Caco-2 permeable-0.7876
P-glycoprotein substrateNon-substrate0.7909
P-glycoprotein inhibitor INon-inhibitor0.9391
P-glycoprotein inhibitor IINon-inhibitor0.9811
Renal organic cation transporterNon-inhibitor0.9555
CYP450 2C9 substrateNon-substrate0.8526
CYP450 2D6 substrateNon-substrate0.8559
CYP450 3A4 substrateNon-substrate0.6866
CYP450 1A2 substrateNon-inhibitor0.9416
CYP450 2C9 inhibitorNon-inhibitor0.9459
CYP450 2D6 inhibitorNon-inhibitor0.9357
CYP450 2C19 inhibitorNon-inhibitor0.9381
CYP450 3A4 inhibitorNon-inhibitor0.9688
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9949
Ames testNon AMES toxic0.861
CarcinogenicityNon-carcinogens0.6361
BiodegradationReady biodegradable0.7093
Rat acute toxicity2.0219 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9724
hERG inhibition (predictor II)Non-inhibitor0.9544
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

Taxonomy

Description
This compound belongs to the class of organic compounds known as alpha-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the adjacent carbon.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Keto acids and derivatives
Sub Class
Alpha-keto acids and derivatives
Direct Parent
Alpha-keto acids and derivatives
Alternative Parents
Organic phosphonic acids / Alpha-hydroxy ketones / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organophosphorus compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Alpha-keto acid / Alpha-hydroxy ketone / Organophosphonic acid / Organophosphonic acid derivative / Ketone / Carboxylic acid derivative / Carboxylic acid / Monocarboxylic acid or derivatives / Organopnictogen compound / Organic oxide
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
2-oxo monocarboxylic acid (CHEBI:30935)

Targets

Kind
Protein
Organism
Clostridium symbiosum
Pharmacological action
Unknown
General Function
Pyruvate, phosphate dikinase activity
Specific Function
Catalyzes the reversible phosphorylation of pyruvate and phosphate. In E.histolytica and C.symbiosus, PPDK functions in the direction of ATP synthesis.
Gene Name
ppdK
Uniprot ID
P22983
Uniprot Name
Pyruvate, phosphate dikinase
Molecular Weight
96653.645 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. [PubMed:17139284]
  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. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on June 04, 2019 05:35