NAV

N-Methylleucine

Identification

Generic Name
N-Methylleucine
DrugBank Accession Number
DB04487
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 145.1995
Monoisotopic: 145.110278729
Chemical Formula
C7H15NO2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UC-X-C motif chemokine 10Not AvailableHumans
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
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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 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
Aliphatic acyclic compound / Alpha-amino acid / Amine / Amino acid / Branched fatty acid / Carbonyl group / Carboxylic acid / Carboxylic acid salt / D-alpha-amino acid / Fatty acid
show 15 more
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
RS2PMV5S1P
CAS number
31321-74-1
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[C@H](CC(C)C)C(O)=O

References

General References
Not Available
PubChem Compound
6951123
PubChem Substance
46504834
ChemSpider
5324040
ZINC
ZINC000000403026
PDBe Ligand
MLU
PDB Entries
1aa5 / 1c0q / 1c0r / 1fvm / 1gac / 1ghg / 1go6 / 1hh3 / 1hha / 1hhc …
show 34 more

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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-MSsplash10-0006-9200000000-58477afd2503dab4a3bc
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-9800000000-0f8f6c95bac8f1876dad
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-41db4daf8fc7dec9b878
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-9100000000-4df88130a3159b10dc1d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-015c-9000000000-69447a6ea80a3a9f5110
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-3900000000-169faf0daa939eb1553f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00lr-9000000000-7f4b83156e0bc000ac12
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-136.0671533
predicted
DarkChem Lite v0.1.0
[M-H]-130.15074
predicted
DeepCCS 1.0 (2019)
[M+H]+136.2713533
predicted
DarkChem Lite v0.1.0
[M+H]+133.97807
predicted
DeepCCS 1.0 (2019)
[M+Na]+136.1323533
predicted
DarkChem Lite v0.1.0
[M+Na]+142.71217
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. C-X-C motif chemokine 10
Kind
Protein
Organism
Humans
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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52