NAV

alpha-Methylleucine

Identification

Generic Name
alpha-Methylleucine
DrugBank Accession Number
DB04063
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 145.1995
Monoisotopic: 145.110278729
Chemical Formula
C7H15NO2
Synonyms
  • (S)-2-Methylleucine
  • 2-Methyl-L-leucine
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UBranched-chain-amino-acid aminotransferaseNot AvailableEscherichia coli (strain K12)
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 d-alpha-amino acids. These are alpha amino acids which have the D-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
D-alpha-amino acids
Alternative Parents
Methyl-branched fatty acids / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic acyclic compound / Amine / Amino acid / Branched fatty acid / Carbonyl group / Carboxylic acid / D-alpha-amino acid / Fatty acid / Fatty acyl / Hydrocarbon derivative
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
83ASW57LTZ
CAS number
105743-53-1
InChI Key
ARSWQPLPYROOBG-ZETCQYMHSA-N
InChI
InChI=1S/C7H15NO2/c1-5(2)4-7(3,8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)/t7-/m0/s1
IUPAC Name
(2S)-2-amino-2,4-dimethylpentanoic acid
SMILES
CC(C)C[C@](C)(N)C(O)=O

References

General References
Not Available
PubChem Compound
446181
PubChem Substance
46508534
ChemSpider
393605
ZINC
ZINC000000403039
PDBe Ligand
2ML
PDB Entries
1i1l / 2rm9 / 2rmd / 6sqc

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 Solubility29.8 mg/mLALOGPS
logP-1.4ALOGPS
logP-1.2Chemaxon
logS-0.69ALOGPS
pKa (Strongest Acidic)2.81Chemaxon
pKa (Strongest Basic)9.76Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area63.32 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity38.88 m3·mol-1Chemaxon
Polarizability16.02 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9685
Blood Brain Barrier+0.6933
Caco-2 permeable-0.8126
P-glycoprotein substrateNon-substrate0.6229
P-glycoprotein inhibitor INon-inhibitor0.9633
P-glycoprotein inhibitor IINon-inhibitor0.9721
Renal organic cation transporterNon-inhibitor0.9663
CYP450 2C9 substrateNon-substrate0.8435
CYP450 2D6 substrateNon-substrate0.7916
CYP450 3A4 substrateNon-substrate0.6569
CYP450 1A2 substrateNon-inhibitor0.9174
CYP450 2C9 inhibitorNon-inhibitor0.9437
CYP450 2D6 inhibitorNon-inhibitor0.9193
CYP450 2C19 inhibitorNon-inhibitor0.9355
CYP450 3A4 inhibitorNon-inhibitor0.9027
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9779
Ames testNon AMES toxic0.9118
CarcinogenicityNon-carcinogens0.6785
BiodegradationNot ready biodegradable0.8316
Rat acute toxicity1.8419 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9964
hERG inhibition (predictor II)Non-inhibitor0.9714
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-b156372d87b4ba98f222
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uea-7900000000-58e51f0c2c4d0a669cd7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-ea0a3a69f48ca331a806
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-ccc6bc356329e57827df
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-c030434f0420af9b488f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-7b2d8377752f116ae627
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000x-9200000000-af384d67e04ee2e2ca3e
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]-129.9931
predicted
DeepCCS 1.0 (2019)
[M+H]+133.8214
predicted
DeepCCS 1.0 (2019)
[M+Na]+142.87392
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Branched-chain-amino-acid aminotransferase
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
L-valine transaminase activity
Specific Function
Acts on leucine, isoleucine and valine.
Gene Name
ilvE
Uniprot ID
P0AB80
Uniprot Name
Branched-chain-amino-acid aminotransferase
Molecular Weight
34093.4 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