Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Trimethyllysine
- DrugBank Accession Number
- DB03977
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Trimethyllysine (DB03977)
- Weight
- Average: 189.2752
Monoisotopic: 189.160302926 - Chemical Formula
- C9H21N2O2
- Synonyms
- (S)-2-amino-6-(trimethylammonio)hexanoic acid
- (S)-5-amino-5-carboxy-N,N,N-trimethyl-1-pentanaminium
- epsilon-N-Trimethyl-L-lysine
- epsilon-Trimethyl-L-lysine
- epsilon-Trimethyllysine
- N-Trimethyllysine
- N6,N6,N6-Trimethyl-L-lysine
- Nε-trimethyllysine
- trimethyllysine
- ε-N-trimethyl-L-lysine
- ε-trimethyl-L-lysine
- ε-trimethyllysine
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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Not Available
- Mechanism of action
Target Actions Organism ACalmodulin-2 inhibitorHumans ACalmodulin-1 inhibitorHumans ACalmodulin-3 inhibitorHumans UCytochrome c Not Available Humans UCalmodulin Not Available Humans - 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- L-alpha-amino acids
- Alternative Parents
- Medium-chain fatty acids / Amino fatty acids / Tetraalkylammonium salts / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic salts / Organic oxides / Monoalkylamines show 3 more
- Substituents
- Aliphatic acyclic compound / Amine / Amino acid / Amino fatty acid / Carbonyl group / Carboxylic acid / Fatty acid / Fatty acyl / Hydrocarbon derivative / L-alpha-amino acid show 14 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- alpha-amino-acid cation (CHEBI:58100)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 3YGF0495O2
- CAS number
- 19253-88-4
- InChI Key
- MXNRLFUSFKVQSK-QMMMGPOBSA-O
- InChI
- InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1
- IUPAC Name
- [(5S)-5-amino-5-carboxypentyl]trimethylazanium
- SMILES
- C[N+](C)(C)CCCC[C@H](N)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 440121
- PubChem Substance
- 46505213
- ChemSpider
- 389121
- ChEBI
- 58100
- ChEMBL
- CHEMBL1234168
- ZINC
- ZINC000001529747
- PDBe Ligand
- M3L
- PDB Entries
- 1ccr / 1chh / 1chi / 1chj / 1cie / 1cif / 1cig / 1cih / 1crg / 1crh … show 295 more
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
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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 0.233 mg/mL ALOGPS logP -3 ALOGPS logP -6.2 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 2.41 Chemaxon pKa (Strongest Basic) 9.53 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 63.32 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 63.79 m3·mol-1 Chemaxon Polarizability 21.97 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 - 0.9916 Blood Brain Barrier + 0.6425 Caco-2 permeable - 0.5383 P-glycoprotein substrate Substrate 0.709 P-glycoprotein inhibitor I Non-inhibitor 0.9909 P-glycoprotein inhibitor II Non-inhibitor 0.9419 Renal organic cation transporter Non-inhibitor 0.8998 CYP450 2C9 substrate Non-substrate 0.8332 CYP450 2D6 substrate Non-substrate 0.736 CYP450 3A4 substrate Non-substrate 0.5564 CYP450 1A2 substrate Non-inhibitor 0.9106 CYP450 2C9 inhibitor Non-inhibitor 0.9215 CYP450 2D6 inhibitor Non-inhibitor 0.9211 CYP450 2C19 inhibitor Non-inhibitor 0.9386 CYP450 3A4 inhibitor Non-inhibitor 0.9134 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9965 Ames test Non AMES toxic 0.8797 Carcinogenicity Non-carcinogens 0.7931 Biodegradation Ready biodegradable 0.5332 Rat acute toxicity 2.0601 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9888 hERG inhibition (predictor II) Non-inhibitor 0.8634
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4l-9300000000-590d246e1fc6132b9928 GC-MS Spectrum - GC-EI-TOF GC-MS splash10-0ldi-2900000000-08b81c9b9c1922668ebc 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]- 153.223857 predictedDarkChem Lite v0.1.0 [M-H]- 140.4836 predictedDeepCCS 1.0 (2019) [M+H]+ 153.723057 predictedDarkChem Lite v0.1.0 [M+H]+ 142.87917 predictedDeepCCS 1.0 (2019) [M+Na]+ 153.698157 predictedDarkChem Lite v0.1.0 [M+Na]+ 149.36249 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Calmodulin acts as part of a calcium signal transduction pathway by mediating the control of a large number of enzymes, ion channels, aquaporins and other proteins through calcium-binding (PubMed:16760425, PubMed:26969752, PubMed:27165696). Calcium-binding is required for the activation of calmodulin (PubMed:16760425, PubMed:26969752, PubMed:27165696, PubMed:35568036). Among the enzymes to be stimulated by the calmodulin-calcium complex are a number of protein kinases, such as myosin light-chain kinases and calmodulin-dependent protein kinase type II (CaMK2), and phosphatases (PubMed:16760425, PubMed:26969752, PubMed:27165696, PubMed:35568036). Together with CCP110 and centrin, is involved in a genetic pathway that regulates the centrosome cycle and progression through cytokinesis (PubMed:16760425). Mediates calcium-dependent inactivation of CACNA1C (PubMed:26969752). Positively regulates calcium-activated potassium channel activity of KCNN2 (PubMed:27165696)
- Specific Function
- adenylate cyclase activator activity
- Gene Name
- CALM2
- Uniprot ID
- P0DP24
- Uniprot Name
- Calmodulin-2
- Molecular Weight
- 16837.47 Da
References
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Calmodulin acts as part of a calcium signal transduction pathway by mediating the control of a large number of enzymes, ion channels, aquaporins and other proteins through calcium-binding (PubMed:16760425, PubMed:23893133, PubMed:26969752, PubMed:27165696, PubMed:28890335, PubMed:31454269, PubMed:35568036). Calcium-binding is required for the activation of calmodulin (PubMed:16760425, PubMed:23893133, PubMed:26969752, PubMed:27165696, PubMed:28890335, PubMed:31454269, PubMed:35568036). Among the enzymes to be stimulated by the calmodulin-calcium complex are a number of protein kinases, such as myosin light-chain kinases and calmodulin-dependent protein kinase type II (CaMK2), and phosphatases (PubMed:16760425, PubMed:23893133, PubMed:26969752, PubMed:27165696, PubMed:28890335, PubMed:31454269, PubMed:35568036). Together with CCP110 and centrin, is involved in a genetic pathway that regulates the centrosome cycle and progression through cytokinesis (PubMed:16760425). Is a regulator of voltage-dependent L-type calcium channels (PubMed:31454269). Mediates calcium-dependent inactivation of CACNA1C (PubMed:26969752). Positively regulates calcium-activated potassium channel activity of KCNN2 (PubMed:27165696). Forms a potassium channel complex with KCNQ1 and regulates electrophysiological activity of the channel via calcium-binding (PubMed:25441029). Acts as a sensor to modulate the endoplasmic reticulum contacts with other organelles mediated by VMP1:ATP2A2 (PubMed:28890335)
- Specific Function
- adenylate cyclase activator activity
- Gene Name
- CALM1
- Uniprot ID
- P0DP23
- Uniprot Name
- Calmodulin-1
- Molecular Weight
- 16837.47 Da
References
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Calmodulin acts as part of a calcium signal transduction pathway by mediating the control of a large number of enzymes, ion channels, aquaporins and other proteins through calcium-binding (PubMed:16760425, PubMed:31454269). Calcium-binding is required for the activation of calmodulin (PubMed:16760425, PubMed:31454269, PubMed:35568036). Among the enzymes to be stimulated by the calmodulin-calcium complex are a number of protein kinases, such as myosin light-chain kinases and calmodulin-dependent protein kinase type II (CaMK2), and phosphatases (PubMed:16760425, PubMed:35568036). Together with CCP110 and centrin, is involved in a genetic pathway that regulates the centrosome cycle and progression through cytokinesis (PubMed:16760425)
- Specific Function
- adenylate cyclase activator activity
- Gene Name
- CALM3
- Uniprot ID
- P0DP25
- Uniprot Name
- Calmodulin-3
- Molecular Weight
- 16837.47 Da
References
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Electron carrier protein. The oxidized form of the cytochrome c heme group can accept an electron from the heme group of the cytochrome c1 subunit of cytochrome reductase. Cytochrome c then transfers this electron to the cytochrome oxidase complex, the final protein carrier in the mitochondrial electron-transport chain
- Specific Function
- electron transfer activity
- Gene Name
- CYCS
- Uniprot ID
- P99999
- Uniprot Name
- Cytochrome c
- Molecular Weight
- 11748.69 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. [Article]
- 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]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein group
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Calmodulin acts as part of a calcium signal transduction pathway by mediating the control of a large number of enzymes, ion channels, aquaporins and other proteins through calcium-binding (PubMed:16760425, PubMed:23893133, PubMed:26969752, PubMed:27165696, PubMed:28890335, PubMed:31454269, PubMed:35568036). Calcium-binding is required for the activation of calmodulin (PubMed:16760425, PubMed:23893133, PubMed:26969752, PubMed:27165696, PubMed:28890335, PubMed:31454269, PubMed:35568036). Among the enzymes to be stimulated by the calmodulin-calcium complex are a number of protein kinases, such as myosin light-chain kinases and calmodulin-dependent protein kinase type II (CaMK2), and phosphatases (PubMed:16760425, PubMed:23893133, PubMed:26969752, PubMed:27165696, PubMed:28890335, PubMed:31454269, PubMed:35568036). Together with CCP110 and centrin, is involved in a genetic pathway that regulates the centrosome cycle and progression through cytokinesis (PubMed:16760425). Is a regulator of voltage-dependent L-type calcium channels (PubMed:31454269). Mediates calcium-dependent inactivation of CACNA1C (PubMed:26969752). Positively regulates calcium-activated potassium channel activity of KCNN2 (PubMed:27165696). Forms a potassium channel complex with KCNQ1 and regulates electrophysiological activity of the channel via calcium-binding (PubMed:25441029). Acts as a sensor to modulate the endoplasmic reticulum contacts with other organelles mediated by VMP1:ATP2A2 (PubMed:28890335)
- Specific Function
- adenylate cyclase activator activity
Components:
| Name | UniProt ID |
|---|---|
| Calmodulin-1 | P0DP23 |
| Calmodulin-2 | P0DP24 |
| Calmodulin-3 | P0DP25 |
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at October 03, 2024 06:53