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Identification
NameN5-Methylglutamine
Accession NumberDB03473  (EXPT02152)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 160.1711
Monoisotopic: 160.08479226
Chemical FormulaC6H12N2O3
InChI KeyInChIKey=ONXPDKGXOOORHB-BYPYZUCNSA-N
InChI
InChI=1S/C6H12N2O3/c1-8-5(9)3-2-4(7)6(10)11/h4H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1
IUPAC Name
(2S)-2-amino-4-(methylcarbamoyl)butanoic acid
SMILES
CNC(=O)CC[C@H](N)C(O)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganic Acids and Derivatives
ClassCarboxylic Acids and Derivatives
SubclassAmino Acids, Peptides, and Analogues
Direct parentAlpha Amino Acids and Derivatives
Alternative parentsAmino Fatty Acids; Secondary Carboxylic Acid Amides; Polyamines; Carboxylic Acids; Enolates; Monoalkylamines
Substituentscarboxamide group; secondary carboxylic acid amide; polyamine; enolate; carboxylic acid; amine; primary amine; primary aliphatic amine; organonitrogen compound
Classification descriptionThis compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption - 0.6271
Blood Brain Barrier + 0.953
Caco-2 permeable - 0.8721
P-glycoprotein substrate Non-substrate 0.5837
P-glycoprotein inhibitor I Non-inhibitor 0.9583
P-glycoprotein inhibitor II Non-inhibitor 0.9879
Renal organic cation transporter Non-inhibitor 0.9479
CYP450 2C9 substrate Non-substrate 0.7983
CYP450 2D6 substrate Non-substrate 0.8393
CYP450 3A4 substrate Non-substrate 0.6829
CYP450 1A2 substrate Non-inhibitor 0.8571
CYP450 2C9 substrate Non-inhibitor 0.9554
CYP450 2D6 substrate Non-inhibitor 0.9681
CYP450 2C19 substrate Non-inhibitor 0.9693
CYP450 3A4 substrate Non-inhibitor 0.9501
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9929
Ames test Non AMES toxic 0.8805
Carcinogenicity Non-carcinogens 0.9389
Biodegradation Ready biodegradable 0.7307
Rat acute toxicity 1.4834 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9959
hERG inhibition (predictor II) Non-inhibitor 0.975
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility5.65e+01 g/lALOGPS
logP-2.9ALOGPS
logP-3.8ChemAxon
logS-0.45ALOGPS
pKa (strongest acidic)2.26ChemAxon
pKa (strongest basic)9.31ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count4ChemAxon
hydrogen donor count3ChemAxon
polar surface area92.42ChemAxon
rotatable bond count4ChemAxon
refractivity38.01ChemAxon
polarizability15.86ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound439925
PubChem Substance46505841
ChEBI17592
ChEMBL
HETMEQ
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Release factor glutamine methyltransferase

Kind: protein

Organism: Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)

Pharmacological action: unknown

Components

Name UniProt ID Details
Release factor glutamine methyltransferase Q9WYV8 Details
Comments
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:21