N-Trimethyllysine

Identification

Name
N-Trimethyllysine
Accession Number
DB03977  (EXPT02087)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
3YGF0495O2
CAS number
Not Available
Weight
Average: 189.2752
Monoisotopic: 189.160302926
Chemical Formula
C9H21N2O2
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
[H][[email protected]](N)(CCCC[N+](C)(C)C)C(O)=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCytochrome cNot AvailableHuman
UCalmodulinNot AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
440121
PubChem Substance
46505213
ChemSpider
389121
ChEBI
17311
ChEMBL
CHEMBL1234168
HET
M3L
PDB Entries
1ccr / 1chh / 1chi / 1chj / 1cie / 1cif / 1cig / 1cih / 1crg / 1crh
show 183 more

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.233 mg/mLALOGPS
logP-3ALOGPS
logP-6.2ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)2.41ChemAxon
pKa (Strongest Basic)9.53ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity63.79 m3·mol-1ChemAxon
Polarizability21.97 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.9916
Blood Brain Barrier+0.6425
Caco-2 permeable-0.5383
P-glycoprotein substrateSubstrate0.709
P-glycoprotein inhibitor INon-inhibitor0.9909
P-glycoprotein inhibitor IINon-inhibitor0.9419
Renal organic cation transporterNon-inhibitor0.8998
CYP450 2C9 substrateNon-substrate0.8332
CYP450 2D6 substrateNon-substrate0.736
CYP450 3A4 substrateNon-substrate0.5564
CYP450 1A2 substrateNon-inhibitor0.9106
CYP450 2C9 inhibitorNon-inhibitor0.9215
CYP450 2D6 inhibitorNon-inhibitor0.9211
CYP450 2C19 inhibitorNon-inhibitor0.9386
CYP450 3A4 inhibitorNon-inhibitor0.9134
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9965
Ames testNon AMES toxic0.8797
CarcinogenicityNon-carcinogens0.7931
BiodegradationReady biodegradable0.5332
Rat acute toxicity2.0601 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9888
hERG inhibition (predictor II)Non-inhibitor0.8634
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-MSNot Available
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0ldi-2900000000-08b81c9b9c1922668ebc

Taxonomy

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
L-alpha-amino acid / Medium-chain fatty acid / Amino fatty acid / Fatty acid / Fatty acyl / Quaternary ammonium salt / Tetraalkylammonium salt / Amino acid / Carboxylic acid / Monocarboxylic acid or derivatives
show 14 more
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
alpha-amino-acid cation (CHEBI:58100)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Metal ion binding
Specific 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 transfe...
Gene Name
CYCS
Uniprot ID
P99999
Uniprot Name
Cytochrome c
Molecular Weight
11748.69 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. [PubMed:17139284]
  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. [PubMed:17016423]
  3. 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. [PubMed:10592235]
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Titin binding
Specific Function
Calmodulin mediates the control of a large number of enzymes, ion channels, aquaporins and other proteins by Ca(2+). Among the enzymes to be stimulated by the calmodulin-Ca(2+) complex are a number...
Gene Name
CALM1
Uniprot ID
P0DP23
Uniprot Name
Calmodulin
Molecular Weight
16837.47 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. [PubMed:17139284]
  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. [PubMed:17016423]
  3. 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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on November 09, 2017 03:35