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Identification
NameN-Acetyl-L-Glutamine
Accession NumberDB04167  (EXPT02358)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand names
NameCompany
GlumalKyowa Hakko
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 188.1812
Monoisotopic: 188.079706882
Chemical FormulaC7H12N2O4
InChI KeyKSMRODHGGIIXDV-YFKPBYRVSA-N
InChI
InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1
IUPAC Name
(2S)-4-carbamoyl-2-acetamidobutanoic acid
SMILES
CC(=O)N[C@@H](CCC(N)=O)C(O)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganic Acids and Derivatives
ClassCarboxylic Acids and Derivatives
SubclassAmino Acids, Peptides, and Analogues
Direct parentN-acyl-alpha Amino Acids
Alternative parentsAmino Fatty Acids; Secondary Carboxylic Acid Amides; Primary Carboxylic Acid Amides; Enolates; Carboxylic Acids; Polyamines
Substituentscarboxamide group; primary carboxylic acid amide; secondary carboxylic acid amide; carboxylic acid; enolate; polyamine; amine; organonitrogen compound
Classification descriptionThis compound belongs to the n-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at his terminal nitrogen atom.
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 - 0.782
Blood Brain Barrier + 0.9383
Caco-2 permeable - 0.9194
P-glycoprotein substrate Non-substrate 0.643
P-glycoprotein inhibitor I Non-inhibitor 0.9643
P-glycoprotein inhibitor II Non-inhibitor 0.9852
Renal organic cation transporter Non-inhibitor 0.9639
CYP450 2C9 substrate Non-substrate 0.8061
CYP450 2D6 substrate Non-substrate 0.8564
CYP450 3A4 substrate Non-substrate 0.6685
CYP450 1A2 substrate Non-inhibitor 0.9212
CYP450 2C9 substrate Non-inhibitor 0.9651
CYP450 2D6 substrate Non-inhibitor 0.9651
CYP450 2C19 substrate Non-inhibitor 0.9716
CYP450 3A4 substrate Non-inhibitor 0.9177
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9931
Ames test Non AMES toxic 0.8707
Carcinogenicity Non-carcinogens 0.9271
Biodegradation Ready biodegradable 0.8422
Rat acute toxicity 1.4053 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9951
hERG inhibition (predictor II) Non-inhibitor 0.9795
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility2.19e+01 g/lALOGPS
logP-2.2ALOGPS
logP-1.9ChemAxon
logS-0.93ALOGPS
pKa (strongest acidic)3.76ChemAxon
pKa (strongest basic)-0.75ChemAxon
physiological charge-1ChemAxon
hydrogen acceptor count4ChemAxon
hydrogen donor count3ChemAxon
polar surface area109.49ChemAxon
rotatable bond count5ChemAxon
refractivity42.55ChemAxon
polarizability17.83ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraGC-MS
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound182230
PubChem Substance46508739
HETNLQ
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. N-acylamino acid racemase

Kind: protein

Organism: Deinococcus radiodurans (strain ATCC 13939 / DSM 20539 / JCM 16871 / LMG 4051 / NBRC 15346 / NCIMB 9279 / R1 / VKM B-1422)

Pharmacological action: unknown

Components

Name UniProt ID Details
N-acylamino acid racemase Q9RYA6 Details
Comments
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Drug created on June 13, 2005 07:24 / Updated on March 26, 2014 16:00