N-Methylleucine

Identification

Name
N-Methylleucine
Accession Number
DB04487  (EXPT02181)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 145.1995
Monoisotopic: 145.110278729
Chemical Formula
C7H15NO2
InChI Key
XJODGRWDFZVTKW-ZCFIWIBFSA-N
InChI
InChI=1S/C7H15NO2/c1-5(2)4-6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t6-/m1/s1
IUPAC Name
(2R)-4-methyl-2-(methylamino)pentanoic acid
SMILES
CN[[email protected]](CC(C)C)C(O)=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UC-X-C motif chemokine 10Not 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
6951123
PubChem Substance
46504834
ChemSpider
5324040
HET
MLU
PDB Entries
1aa5 / 1c0q / 1c0r / 1fvm / 1gac / 1ghg / 1go6 / 1hh3 / 1hha / 1hhc
show 16 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 Solubility35.0 mg/mLALOGPS
logP-1.4ALOGPS
logP-1.4ChemAxon
logS-0.62ALOGPS
pKa (Strongest Acidic)2.42ChemAxon
pKa (Strongest Basic)10.58ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.33 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity38.95 m3·mol-1ChemAxon
Polarizability16.09 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9565
Blood Brain Barrier+0.6625
Caco-2 permeable-0.7277
P-glycoprotein substrateNon-substrate0.6145
P-glycoprotein inhibitor INon-inhibitor0.9556
P-glycoprotein inhibitor IINon-inhibitor0.97
Renal organic cation transporterNon-inhibitor0.9496
CYP450 2C9 substrateNon-substrate0.7897
CYP450 2D6 substrateNon-substrate0.7451
CYP450 3A4 substrateNon-substrate0.6588
CYP450 1A2 substrateNon-inhibitor0.9191
CYP450 2C9 inhibitorNon-inhibitor0.9388
CYP450 2D6 inhibitorNon-inhibitor0.9041
CYP450 2C19 inhibitorNon-inhibitor0.9412
CYP450 3A4 inhibitorNon-inhibitor0.9735
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9888
Ames testNon AMES toxic0.9399
CarcinogenicityNon-carcinogens0.8043
BiodegradationReady biodegradable0.5345
Rat acute toxicity1.8401 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9895
hERG inhibition (predictor II)Non-inhibitor0.9747
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
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as leucine and derivatives. These are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Leucine and derivatives
Alternative Parents
D-alpha-amino acids / Methyl-branched fatty acids / Carboxylic acid salts / Amino acids / Monocarboxylic acids and derivatives / Dialkylamines / Carboxylic acids / Organopnictogen compounds / Organic zwitterions / Organic salts
show 3 more
Substituents
Leucine or derivatives / Alpha-amino acid / D-alpha-amino acid / Branched fatty acid / Methyl-branched fatty acid / Fatty acid / Fatty acyl / Carboxylic acid salt / Amino acid / Carboxylic acid
show 15 more
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Receptor binding
Specific Function
Chemotactic for monocytes and T-lymphocytes. Binds to CXCR3.
Gene Name
CXCL10
Uniprot ID
P02778
Uniprot Name
C-X-C motif chemokine 10
Molecular Weight
10880.915 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]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:28