N,N,N-trimethylglycinium
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Identification
- Generic Name
- N,N,N-trimethylglycinium
- DrugBank Accession Number
- DB04455
- Background
A naturally occurring compound that has been of interest for its role in osmoregulation. As a drug, betaine hydrochloride has been used as a source of hydrochloric acid in the treatment of hypochlorhydria. Betaine has also been used in the treatment of liver disorders, for hyperkalemia, for homocystinuria, and for gastrointestinal disturbances. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1341)
- Type
- Small Molecule
- Groups
- Experimental, Investigational
- Structure
- Weight
- Average: 118.1543
Monoisotopic: 118.086803633 - Chemical Formula
- C5H12NO2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCircadian clock protein KaiB Not Available Synechocystis sp. (strain PCC 6803 / Kazusa) UGlycine betaine-binding periplasmic protein 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Alpha amino acids
- Alternative Parents
- Tetraalkylammonium salts / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic salts / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds / Amines / Organic cations
- Substituents
- Aliphatic acyclic compound / Alpha-amino acid / Amine / Carbonyl group / Carboxylic acid / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic cation / Organic nitrogen compound / Organic oxide
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- quaternary ammonium ion (CHEBI:41139)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- KWIUHFFTVRNATP-UHFFFAOYSA-O
- InChI
- InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1
- IUPAC Name
- (carboxymethyl)trimethylazanium
- SMILES
- C[N+](C)(C)CC(O)=O
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0059606
- PubChem Compound
- 248
- PubChem Substance
- 46506049
- ChemSpider
- 243
- BindingDB
- 50357226
- ChEBI
- 41139
- ChEMBL
- CHEMBL95889
- ZINC
- ZINC000001532728
- PDBe Ligand
- BET
- PDB Entries
- 1r9l / 1rcc / 1rcd / 1rce / 1rcg / 1rci / 1sw2 / 1wwj / 2b4l / 2wit … show 21 more
Clinical Trials
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 1.75 mg/mL ALOGPS logP -2.1 ALOGPS logP -4.5 Chemaxon logS -1.9 ALOGPS pKa (Strongest Acidic) 3.26 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 37.3 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 41.99 m3·mol-1 Chemaxon Polarizability 12.52 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 - 0.9526 Blood Brain Barrier + 0.9018 Caco-2 permeable + 0.6564 P-glycoprotein substrate Non-substrate 0.7013 P-glycoprotein inhibitor I Non-inhibitor 0.991 P-glycoprotein inhibitor II Non-inhibitor 0.9508 Renal organic cation transporter Non-inhibitor 0.927 CYP450 2C9 substrate Non-substrate 0.7998 CYP450 2D6 substrate Non-substrate 0.844 CYP450 3A4 substrate Non-substrate 0.5547 CYP450 1A2 substrate Non-inhibitor 0.9401 CYP450 2C9 inhibitor Non-inhibitor 0.9644 CYP450 2D6 inhibitor Non-inhibitor 0.9381 CYP450 2C19 inhibitor Non-inhibitor 0.9578 CYP450 3A4 inhibitor Non-inhibitor 0.9854 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9928 Ames test Non AMES toxic 0.9302 Carcinogenicity Carcinogens 0.6709 Biodegradation Ready biodegradable 0.8217 Rat acute toxicity 2.2551 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9693 hERG inhibition (predictor II) Non-inhibitor 0.9245
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4l-9300000000-80cfd7f79f6513ad343d Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 121.1167183 predictedDarkChem Lite v0.1.0 [M-H]- 121.2071183 predictedDarkChem Lite v0.1.0 [M-H]- 113.552315 predictedDeepCCS 1.0 (2019) [M+H]+ 117.20039 predictedDeepCCS 1.0 (2019) [M+Na]+ 125.75757 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCircadian clock protein KaiB
- Kind
- Protein
- Organism
- Synechocystis sp. (strain PCC 6803 / Kazusa)
- Pharmacological action
- Unknown
- General Function
- Identical protein binding
- Specific Function
- Component of the KaiABC clock protein complex, which constitutes the main circadian regulator in cyanobacteria. The KaiABC complex may act as a promoter-non-specific transcription regulator that re...
- Gene Name
- kaiB
- Uniprot ID
- P74645
- Uniprot Name
- Circadian clock protein KaiB
- Molecular Weight
- 11934.89 Da
References
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Transporter activity
- Specific Function
- Member of a multicomponent binding-protein-dependent transport system (the ProU transporter) which serves as the glycine betaine/L-proline transporter.
- Gene Name
- proX
- Uniprot ID
- P0AFM2
- Uniprot Name
- Glycine betaine-binding periplasmic protein
- Molecular Weight
- 36022.345 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52