Alanyl Glutamine

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

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Name
Alanyl Glutamine
Accession Number
DB11876
Type
Small Molecule
Groups
Investigational
Description

Alanyl Glutamine is under investigation in clinical trial NCT00338221 (Clinical Trial of Alanyl-Glutamine or Glycine in Children With Persistent Diarrhea or Malnutrition).

Structure
Thumb
Synonyms
  • ALANYL GLUTAMINE
  • alanylglutamine
Categories
UNII
U5JDO2770Z
CAS number
39537-23-0
Weight
Average: 217.225
Monoisotopic: 217.106255975
Chemical Formula
C8H15N3O4
InChI Key
HJCMDXDYPOUFDY-WHFBIAKZSA-N
InChI
InChI=1S/C8H15N3O4/c1-4(9)7(13)11-5(8(14)15)2-3-6(10)12/h4-5H,2-3,9H2,1H3,(H2,10,12)(H,11,13)(H,14,15)/t4-,5-/m0/s1
IUPAC Name
(2S)-2-{[(2S)-2-amino-1-hydroxypropylidene]amino}-4-(C-hydroxycarbonimidoyl)butanoic acid
SMILES
[H][C@@](C)(N)C(O)=N[C@@]([H])(CCC(O)=N)C(O)=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
123935
PubChem Substance
347828213
ChemSpider
110464
ChEBI
74387
ChEMBL
CHEMBL3707366
ATC Codes
B05XB02 — Alanyl glutamine

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility1.0 mg/mLALOGPS
logP-3.2ALOGPS
logP-5.8ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)-0.56ChemAxon
pKa (Strongest Basic)13.02ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area139.99 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity61.87 m3·mol-1ChemAxon
Polarizability21.29 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Peptides
Alternative Parents
N-acyl-alpha amino acids / Fatty acids and conjugates / Amino acids / Propargyl-type 1,3-dipolar organic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Carboximidic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines
show 2 more
Substituents
Alpha peptide / N-acyl-alpha-amino acid / N-acyl-alpha amino acid or derivatives / Alpha-amino acid or derivatives / Fatty acid / Amino acid or derivatives / Amino acid / Carboximidic acid / Carboximidic acid derivative / Carboxylic acid
show 15 more
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
dipeptide (CHEBI:73788)

Drug created on October 20, 2016 14:56 / Updated on June 04, 2019 07:28