NAV

(3-Formyl-but-3-Enyl)-Phosphonic Acid

Identification

Generic Name
(3-Formyl-but-3-Enyl)-Phosphonic Acid
DrugBank Accession Number
DB03211
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 164.0963
Monoisotopic: 164.023845288
Chemical Formula
C5H9O4P
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGlyceraldehyde-3-phosphate dehydrogenase, glycosomalNot AvailableTrypanosoma cruzi
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
Enals / Organopnictogen compounds / Organophosphorus compounds / Organic oxides / Hydrocarbon derivatives / Aldehydes
Substituents
Aldehyde / Aliphatic acyclic compound / Alpha,beta-unsaturated aldehyde / Carbonyl group / Enal / Hydrocarbon derivative / Organic oxide / Organic oxygen compound / Organooxygen compound / Organophosphonic acid
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
UBLMBCUBDKMVMQ-UHFFFAOYSA-N
InChI
InChI=1S/C5H9O4P/c1-5(4-6)2-3-10(7,8)9/h4H,1-3H2,(H2,7,8,9)
IUPAC Name
(3-methylidene-4-oxobutyl)phosphonic acid
SMILES
OP(O)(=O)CCC(=C)C=O

References

General References
Not Available
PubChem Compound
4628690
PubChem Substance
46509067
ChemSpider
3819263
ZINC
ZINC000006761111
PDBe Ligand
CYX
PDB Entries
1ml3

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 Solubility15.4 mg/mLALOGPS
logP-0.85ALOGPS
logP-1Chemaxon
logS-1ALOGPS
pKa (Strongest Acidic)1.8Chemaxon
pKa (Strongest Basic)-4.5Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area74.6 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity36.29 m3·mol-1Chemaxon
Polarizability13.91 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.876
Blood Brain Barrier+0.8695
Caco-2 permeable-0.6458
P-glycoprotein substrateNon-substrate0.6532
P-glycoprotein inhibitor INon-inhibitor0.8651
P-glycoprotein inhibitor IINon-inhibitor0.9821
Renal organic cation transporterNon-inhibitor0.9213
CYP450 2C9 substrateNon-substrate0.8601
CYP450 2D6 substrateNon-substrate0.8318
CYP450 3A4 substrateNon-substrate0.6275
CYP450 1A2 substrateNon-inhibitor0.8006
CYP450 2C9 inhibitorNon-inhibitor0.8685
CYP450 2D6 inhibitorNon-inhibitor0.8714
CYP450 2C19 inhibitorNon-inhibitor0.8567
CYP450 3A4 inhibitorNon-inhibitor0.8706
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.966
Ames testNon AMES toxic0.7687
CarcinogenicityNon-carcinogens0.6557
BiodegradationReady biodegradable0.709
Rat acute toxicity2.2679 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7546
hERG inhibition (predictor II)Non-inhibitor0.9389
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

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Details1. Glyceraldehyde-3-phosphate dehydrogenase, glycosomal
Kind
Protein
Organism
Trypanosoma cruzi
Pharmacological action
Unknown
General Function
Nadp binding
Specific Function
Not Available
Gene Name
Not Available
Uniprot ID
P22513
Uniprot Name
Glyceraldehyde-3-phosphate dehydrogenase, glycosomal
Molecular Weight
39060.3 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