Malonaldehyde

Identification

Name
Malonaldehyde
Accession Number
DB03057  (EXPT02141)
Type
Small Molecule
Groups
Experimental
Description

The dialdehyde of malonic acid. [PubChem]

Structure
Thumb
Synonyms
Not Available
External IDs
NCI-C54842
Categories
UNII
4Y8F71G49Q
CAS number
Not Available
Weight
Average: 72.0627
Monoisotopic: 72.021129372
Chemical Formula
C3H4O2
InChI Key
WSMYVTOQOOLQHP-UHFFFAOYSA-N
InChI
InChI=1S/C3H4O2/c4-2-1-3-5/h2-3H,1H2
IUPAC Name
propanedial
SMILES
O=CCC=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UBeta-lactamase SHV-1Not AvailableEscherichia coli
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
DrugInteraction
Calcium carbimideThe risk or severity of adverse effects can be increased when Calcium carbimide is combined with Malonaldehyde.
DisulfiramThe risk or severity of adverse effects can be increased when Disulfiram is combined with Malonaldehyde.
Food Interactions
Not Available

References

Synthesis Reference

Dietrich Mangold, Josef Wahl, Wolf-Karlo Aders, "Preparation of acetals of malonaldehyde." U.S. Patent US4410733, issued November, 1976.

US4410733
General References
Not Available
External Links
Human Metabolome Database
HMDB0006112
KEGG Compound
C19440
PubChem Compound
10964
PubChem Substance
46508596
ChemSpider
10499
ChEBI
566274
ChEMBL
CHEMBL446036
HET
MDD
Wikipedia
Malondialdehyde
PDB Entries
1tdg

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 Solubility241.0 mg/mLALOGPS
logP0.1ALOGPS
logP-0.65ChemAxon
logS0.52ALOGPS
pKa (Strongest Acidic)6.68ChemAxon
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity17.14 m3·mol-1ChemAxon
Polarizability6.42 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9782
Blood Brain Barrier+0.9901
Caco-2 permeable+0.6417
P-glycoprotein substrateNon-substrate0.8763
P-glycoprotein inhibitor INon-inhibitor0.9257
P-glycoprotein inhibitor IINon-inhibitor0.9667
Renal organic cation transporterNon-inhibitor0.9194
CYP450 2C9 substrateNon-substrate0.8634
CYP450 2D6 substrateNon-substrate0.9106
CYP450 3A4 substrateNon-substrate0.8195
CYP450 1A2 substrateNon-inhibitor0.8284
CYP450 2C9 inhibitorNon-inhibitor0.9214
CYP450 2D6 inhibitorNon-inhibitor0.9408
CYP450 2C19 inhibitorNon-inhibitor0.9036
CYP450 3A4 inhibitorNon-inhibitor0.9459
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9419
Ames testAMES toxic0.8718
CarcinogenicityCarcinogens 0.6596
BiodegradationReady biodegradable0.8375
Rat acute toxicity2.2325 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9095
hERG inhibition (predictor II)Non-inhibitor0.9859
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 1,3-dicarbonyl compounds. These are carbonyl compounds with the generic formula O=C(R)C(H)C(R')=O, where R and R' can be any group.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbonyl compounds
Direct Parent
1,3-dicarbonyl compounds
Alternative Parents
Alpha-hydrogen aldehydes / Short-chain aldehydes / Organic oxides / Hydrocarbon derivatives
Substituents
1,3-dicarbonyl compound / Alpha-hydrogen aldehyde / Organic oxide / Hydrocarbon derivative / Short-chain aldehyde / Aldehyde / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
dialdehyde (CHEBI:566274)

Targets

Kind
Protein
Organism
Escherichia coli
Pharmacological action
Unknown
General Function
Beta-lactamase activity
Specific Function
Not Available
Gene Name
bla
Uniprot ID
P0AD63
Uniprot Name
Beta-lactamase SHV-1
Molecular Weight
31223.635 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 November 02, 2018 05:28