Betaine aldehyde
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Overview
- DrugBank ID
- DB04401
- Type
- Small Molecule
- Clinical Trials
- Phase 0
- 0
- Phase 1
- 0
- Phase 2
- 0
- Phase 3
- 0
- Phase 4
- 0
Identification
- Generic Name
- Betaine aldehyde
- DrugBank Accession Number
- DB04401
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 102.1549
Monoisotopic: 102.091889011 - Chemical Formula
- C5H12NO
- Synonyms
- Glycine betaine aldehyde
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGamma-aminobutyraldehyde dehydrogenase Not Available Escherichia 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
Pathway Category Betaine Metabolism Metabolic Sarcosine Oncometabolite Pathway Disease - 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
- External Links
- 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
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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
Property Value Source Water Solubility 0.932 mg/mL ALOGPS logP -2.7 ALOGPS logP -4.7 Chemaxon logS -2.2 ALOGPS pKa (Strongest Basic) -8.2 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 17.07 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 41.06 m3·mol-1 Chemaxon Polarizability 11.64 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9077 Blood Brain Barrier + 0.9651 Caco-2 permeable + 0.7146 P-glycoprotein substrate Non-substrate 0.7012 P-glycoprotein inhibitor I Non-inhibitor 0.9879 P-glycoprotein inhibitor II Non-inhibitor 0.9352 Renal organic cation transporter Non-inhibitor 0.8498 CYP450 2C9 substrate Non-substrate 0.8196 CYP450 2D6 substrate Non-substrate 0.8282 CYP450 3A4 substrate Non-substrate 0.508 CYP450 1A2 substrate Non-inhibitor 0.9219 CYP450 2C9 inhibitor Non-inhibitor 0.9609 CYP450 2D6 inhibitor Non-inhibitor 0.9456 CYP450 2C19 inhibitor Non-inhibitor 0.9491 CYP450 3A4 inhibitor Non-inhibitor 0.9667 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9663 Ames test Non AMES toxic 0.9357 Carcinogenicity Carcinogens 0.7728 Biodegradation Ready biodegradable 0.6794 Rat acute toxicity 2.2877 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9263 hERG inhibition (predictor II) Non-inhibitor 0.8775
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 116.47711 predictedDeepCCS 1.0 (2019) [M+H]+ 119.44017 predictedDeepCCS 1.0 (2019) [M+Na]+ 128.10959 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGamma-aminobutyraldehyde dehydrogenase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Catalyzes the oxidation 4-aminobutanal (gamma-aminobutyraldehyde) to 4-aminobutanoate (gamma-aminobutyrate or GABA) (PubMed:16023116, PubMed:3510672). This is the second step in one of two pathways for putrescine degradation, where putrescine is converted into 4-aminobutanoate via 4-aminobutanal, which allows E.coli to grow on putrescine as the sole nitrogen source (PubMed:22636776, PubMed:3510672). Also functions as a 5-aminopentanal dehydrogenase in a a L-lysine degradation pathway to succinate that proceeds via cadaverine, glutarate and L-2-hydroxyglutarate (PubMed:30498244). Can also oxidize n-alkyl medium-chain aldehydes, but with a lower catalytic efficiency (PubMed:15381418, PubMed:16023116).
- Specific Function
- 1-pyrroline dehydrogenase activity
- Gene Name
- prr
- Uniprot ID
- P77674
- Uniprot Name
- Gamma-aminobutyraldehyde dehydrogenase
- Molecular Weight
- 50829.615 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52