Identification
NameN5-Methylglutamine
Accession NumberDB03473  (EXPT02152)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 160.1711
Monoisotopic: 160.08479226
Chemical FormulaC6H12N2O3
InChI KeyONXPDKGXOOORHB-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
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Release factor glutamine methyltransferaseProteinunknownNot AvailableThermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)Q9WYV8 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility56.5 mg/mLALOGPS
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 Area92.42 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity38.01 m3·mol-1ChemAxon
Polarizability15.86 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.6271
Blood Brain Barrier+0.953
Caco-2 permeable-0.8721
P-glycoprotein substrateNon-substrate0.5837
P-glycoprotein inhibitor INon-inhibitor0.9583
P-glycoprotein inhibitor IINon-inhibitor0.9879
Renal organic cation transporterNon-inhibitor0.9479
CYP450 2C9 substrateNon-substrate0.7983
CYP450 2D6 substrateNon-substrate0.8393
CYP450 3A4 substrateNon-substrate0.6829
CYP450 1A2 substrateNon-inhibitor0.8571
CYP450 2C9 inhibitorNon-inhibitor0.9554
CYP450 2D6 inhibitorNon-inhibitor0.9681
CYP450 2C19 inhibitorNon-inhibitor0.9693
CYP450 3A4 inhibitorNon-inhibitor0.9501
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9929
Ames testNon AMES toxic0.8805
CarcinogenicityNon-carcinogens0.9389
BiodegradationReady biodegradable0.7307
Rat acute toxicity1.4834 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9959
hERG inhibition (predictor II)Non-inhibitor0.975
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as glutamine and derivatives. These are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganic acids and derivatives
Sub ClassCarboxylic acids and derivatives
Direct ParentGlutamine and derivatives
Alternative ParentsL-alpha-amino acids / N-acyl amines / Fatty acids and conjugates / Secondary carboxylic acid amides / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines
SubstituentsGlutamine or derivatives / Alpha-amino acid / L-alpha-amino acid / Fatty amide / N-acyl-amine / Fatty acid / Fatty acyl / Carboxamide group / Secondary carboxylic acid amide / Amino acid
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsN(5)-alkyl-L-glutamine, N-methyl-amino acid (CHEBI:17592 )

Targets

Kind
Protein
Organism
Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)
Pharmacological action
unknown
General Function:
Protein-glutamine n-methyltransferase activity
Specific Function:
Methylates the class 1 translation termination release factors RF1/PrfA and RF2/PrfB on the glutamine residue of the universally conserved GGQ motif.
Gene Name:
prmC
Uniprot ID:
Q9WYV8
Uniprot Name:
Release factor glutamine methyltransferase
Molecular Weight:
31609.085 Da
Drug created on June 13, 2005 07:24 / Updated on June 11, 2017 20:47