NAV

Betaine aldehyde

Identification

Generic Name
Betaine aldehyde
DrugBank Accession Number
DB04401
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 102.1549
Monoisotopic: 102.091889011
Chemical Formula
C5H12NO
Synonyms
  • Glycine betaine aldehyde
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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
UGamma-aminobutyraldehyde dehydrogenaseNot AvailableEscherichia coli (strain K12)
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
PathwayCategory
Betaine MetabolismMetabolic
Sarcosine Oncometabolite PathwayDisease
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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as tetraalkylammonium salts. These are organonitrogen compounds containing a quaternary ammonium substituted with four alkyl chains.
Kingdom
Organic compounds
Super Class
Organic nitrogen compounds
Class
Organonitrogen compounds
Sub Class
Quaternary ammonium salts
Direct Parent
Tetraalkylammonium salts
Alternative Parents
Organopnictogen compounds / Organic salts / Organic oxides / Hydrocarbon derivatives / Amines / Aldehydes / Organic cations
Substituents
Aldehyde / Aliphatic acyclic compound / Amine / Carbonyl group / Hydrocarbon derivative / Organic cation / Organic oxide / Organic oxygen compound / Organic salt / Organooxygen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
quaternary ammonium ion (CHEBI:15710) / a small molecule (BETAINE_ALDEHYDE)
Affected organisms
Not Available

Chemical Identifiers

UNII
DEI7V5X7RB
CAS number
7418-61-3
InChI Key
SXKNCCSPZDCRFD-UHFFFAOYSA-N
InChI
InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1
IUPAC Name
trimethyl(2-oxoethyl)azanium
SMILES
C[N+](C)(C)CC=O

References

General References
Not Available
Human Metabolome Database
HMDB0001252
KEGG Compound
C00576
PubChem Compound
249
PubChem Substance
46508227
ChemSpider
244
ChEBI
15710
ChEMBL
CHEMBL1231491
ZINC
ZINC000100015771
PDBe Ligand
BTL
Wikipedia
Glycine_betaine_aldehyde
PDB Entries
1wnb / 6nd3

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 Solubility0.932 mg/mLALOGPS
logP-2.7ALOGPS
logP-4.7Chemaxon
logS-2.2ALOGPS
pKa (Strongest Basic)-8.2Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area17.07 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity41.06 m3·mol-1Chemaxon
Polarizability11.64 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9077
Blood Brain Barrier+0.9651
Caco-2 permeable+0.7146
P-glycoprotein substrateNon-substrate0.7012
P-glycoprotein inhibitor INon-inhibitor0.9879
P-glycoprotein inhibitor IINon-inhibitor0.9352
Renal organic cation transporterNon-inhibitor0.8498
CYP450 2C9 substrateNon-substrate0.8196
CYP450 2D6 substrateNon-substrate0.8282
CYP450 3A4 substrateNon-substrate0.508
CYP450 1A2 substrateNon-inhibitor0.9219
CYP450 2C9 inhibitorNon-inhibitor0.9609
CYP450 2D6 inhibitorNon-inhibitor0.9456
CYP450 2C19 inhibitorNon-inhibitor0.9491
CYP450 3A4 inhibitorNon-inhibitor0.9667
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9663
Ames testNon AMES toxic0.9357
CarcinogenicityCarcinogens 0.7728
BiodegradationReady biodegradable0.6794
Rat acute toxicity2.2877 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9263
hERG inhibition (predictor II)Non-inhibitor0.8775
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-MSsplash10-0pb9-9200000000-421de623448d638559ba
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0pb9-9400000000-f6a6158eae2887c8c1b6
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0a4i-9000000000-a88ccc4efc693cee968e
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0udi-1900000000-c0d04b882f6ce11b3cd0
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0udi-3900000000-4f77db778fd255f71dd2
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0a4i-9100000000-5c1b81d01b1990f7dca0
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0a4i-9000000000-692d4006b060a156af58
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]-116.47711
predicted
DeepCCS 1.0 (2019)
[M+H]+119.44017
predicted
DeepCCS 1.0 (2019)
[M+Na]+128.10959
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Gamma-aminobutyraldehyde dehydrogenase
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Nad binding
Specific Function
Catalyzes the oxidation of 1-pyrroline, which is spontaneously formed from 4-aminobutanal, leading to 4-aminobutanoate (GABA). Can also oxidize n-alkyl medium-chain aldehydes, but with a lower cata...
Gene Name
prr
Uniprot ID
P77674
Uniprot Name
Gamma-aminobutyraldehyde dehydrogenase
Molecular Weight
50829.615 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