Welcome to DrugBank 4.0! If you prefer, you can still go back to version 3.0.
Identification
NameN-Acetyl-L-Glutamate
Accession NumberDB04075  (EXPT02356)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number1188-37-0
WeightAverage: 189.1659
Monoisotopic: 189.063722467
Chemical FormulaC7H11NO5
InChI KeyInChIKey=RFMMMVDNIPUKGG-YFKPBYRVSA-N
InChI
InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1
IUPAC Name
(2S)-2-acetamidopentanedioic acid
SMILES
CC(=O)N[C@@H](CCC(O)=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; Dicarboxylic Acids and Derivatives; Secondary Carboxylic Acid Amides; Polyols; Polyamines; Carboxylic Acids; Enolates
Substituentsdicarboxylic acid derivative; carboxamide group; secondary carboxylic acid amide; polyol; carboxylic acid; polyamine; enolate; 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 - 0.6519
Blood Brain Barrier + 0.9482
Caco-2 permeable - 0.859
P-glycoprotein substrate Non-substrate 0.6774
P-glycoprotein inhibitor I Non-inhibitor 0.959
P-glycoprotein inhibitor II Non-inhibitor 0.9721
Renal organic cation transporter Non-inhibitor 0.9592
CYP450 2C9 substrate Non-substrate 0.7566
CYP450 2D6 substrate Non-substrate 0.8581
CYP450 3A4 substrate Non-substrate 0.6074
CYP450 1A2 substrate Non-inhibitor 0.8971
CYP450 2C9 substrate Non-inhibitor 0.9623
CYP450 2D6 substrate Non-inhibitor 0.9684
CYP450 2C19 substrate Non-inhibitor 0.9696
CYP450 3A4 substrate Non-inhibitor 0.967
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9887
Ames test Non AMES toxic 0.8822
Carcinogenicity Non-carcinogens 0.942
Biodegradation Ready biodegradable 0.9179
Rat acute toxicity 1.4388 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9878
hERG inhibition (predictor II) Non-inhibitor 0.9761
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental Properties
PropertyValueSource
melting point199 °CPhysProp
Predicted Properties
PropertyValueSource
water solubility1.86e+01 g/lALOGPS
logP-0.67ALOGPS
logP-1.1ChemAxon
logS-1ALOGPS
pKa (strongest acidic)3.43ChemAxon
pKa (strongest basic)-1.2ChemAxon
physiological charge-2ChemAxon
hydrogen acceptor count5ChemAxon
hydrogen donor count3ChemAxon
polar surface area103.7ChemAxon
rotatable bond count5ChemAxon
refractivity40.73ChemAxon
polarizability17.44ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
Spectra
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
KEGG CompoundC00624
PubChem Compound70914
PubChem Substance46507366
ChEBI17533
ChEMBL
HETNLG
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Acetylglutamate kinase

Kind: protein

Organism: Escherichia coli (strain K12)

Pharmacological action: unknown

Components

Name UniProt ID Details
Acetylglutamate kinase P0A6C8 Details

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. Pubmed
  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. Pubmed

2. Acetylglutamate kinase

Kind: protein

Organism: Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)

Pharmacological action: unknown

Components

Name UniProt ID Details
Acetylglutamate kinase Q9HTN2 Details

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. Pubmed
  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. Pubmed

Comments
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:23