N,N-dimethylglycine
Identification
- Name
- N,N-dimethylglycine
- Accession Number
- DB02083
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N,N-dimethylglycine (DB02083)
- Weight
- Average: 103.1198
Monoisotopic: 103.063328537 - Chemical Formula
- C4H9NO2
- Synonyms
- (dimethylamino)acetic acid
- 2-(Dimethylamino)acetic acid
- Dimethylglycine
- N-Methylsarcosine
- N,N-Dimethylaminoacetic acid
Pharmacology
Accelerate your drug discovery research with the industry’s only fully connected ADMET dataset, ideal for:Accelerate your drug discovery research with our fully connected ADMET dataset- Indication
- Not Available
- Contraindications & Blackbox Warnings
Contraindications & Blackbox WarningsWith our commercial data, access important information on dangerous risks, contraindications, and adverse effects.Our Blackbox Warnings cover Risks, Contraindications, and Adverse Effects- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UMonomeric sarcosine oxidase Not Available Bacillus sp. (strain B-0618) - 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
Reduce medical errorsand improve treatment outcomes with our comprehensive & structured data on drug adverse effects.Reduce medical errors & improve treatment outcomes with our adverse effects data- Toxicity
- Not Available
- Affected organisms
- Not Available
- Pathways
- 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 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
- Trialkylamines / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic acyclic compound / Alpha-amino acid / Amine / Amino acid / Carbonyl group / Carboxylic acid / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic nitrogen compound / Organic oxide
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- N-methyl-amino acid, N-methylglycines (CHEBI:17724)
Chemical Identifiers
- UNII
- 7797M4CPPA
- CAS number
- 1118-68-9
- InChI Key
- FFDGPVCHZBVARC-UHFFFAOYSA-N
- InChI
- InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)
- IUPAC Name
- 2-(dimethylamino)acetic acid
- SMILES
- CN(C)CC(O)=O
References
- Synthesis Reference
Roger V. Kendall, John W. Lawson, "Dimethylglycine enhancement of antibody production." U.S. Patent US5118618, issued December, 1982.
US5118618- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0000092
- KEGG Compound
- C01026
- PubChem Compound
- 673
- PubChem Substance
- 46507083
- ChemSpider
- 653
- 1313173
- ChEBI
- 58251
- ZINC
- ZINC000000895466
- PDBe Ligand
- DMG
- Wikipedia
- Dimethylglycine
- PDB Entries
- 1el5 / 1vrq / 1x31 / 1xkp / 3so5 / 4e6r / 5cvd / 5him
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) 185.5 °C PhysProp boiling point (°C) 63.9 °C PhysProp logP -2.91 TSAI,RS ET AL. (1991) pKa 2.04 TSAI,RS ET AL. (1991) - Predicted Properties
Property Value Source Water Solubility 939.0 mg/mL ALOGPS logP -1.7 ALOGPS logP -3.1 ChemAxon logS 0.96 ALOGPS pKa (Strongest Acidic) 1.88 ChemAxon pKa (Strongest Basic) 9.69 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 3 ChemAxon Hydrogen Donor Count 1 ChemAxon Polar Surface Area 40.54 Å2 ChemAxon Rotatable Bond Count 2 ChemAxon Refractivity 26.07 m3·mol-1 ChemAxon Polarizability 10.47 Å3 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter No ChemAxon Veber's Rule No ChemAxon MDDR-like Rule No ChemAxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9652 Blood Brain Barrier + 0.9325 Caco-2 permeable + 0.6471 P-glycoprotein substrate Non-substrate 0.7086 P-glycoprotein inhibitor I Non-inhibitor 0.9753 P-glycoprotein inhibitor II Non-inhibitor 0.9693 Renal organic cation transporter Non-inhibitor 0.9009 CYP450 2C9 substrate Non-substrate 0.8119 CYP450 2D6 substrate Non-substrate 0.8624 CYP450 3A4 substrate Non-substrate 0.6141 CYP450 1A2 substrate Non-inhibitor 0.8959 CYP450 2C9 inhibitor Non-inhibitor 0.9751 CYP450 2D6 inhibitor Non-inhibitor 0.9411 CYP450 2C19 inhibitor Non-inhibitor 0.9739 CYP450 3A4 inhibitor Non-inhibitor 0.9808 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9919 Ames test Non AMES toxic 0.9363 Carcinogenicity Carcinogens 0.5934 Biodegradation Ready biodegradable 0.6461 Rat acute toxicity 2.1692 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9489 hERG inhibition (predictor II) Non-inhibitor 0.9504
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Targets
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- Kind
- Protein
- Organism
- Bacillus sp. (strain B-0618)
- Pharmacological action
- Unknown
- General Function
- Sarcosine oxidase activity
- Specific Function
- Catalyzes the oxidative demethylation of sarcosine. Can also oxidize other secondary amino acids such as N-methyl-L-alanine.
- Gene Name
- soxA
- Uniprot ID
- P40859
- Uniprot Name
- Monomeric sarcosine oxidase
- Molecular Weight
- 43181.395 Da
References
- 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]
- 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 13:24 / Updated on June 12, 2020 16:52