S-METHYL-GLUTATHIONE

Identification

Name
S-METHYL-GLUTATHIONE
Accession Number
DB04701
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
OOW3025SR1
CAS number
Not Available
Weight
Average: 321.35
Monoisotopic: 321.099456045
Chemical Formula
C11H19N3O6S
InChI Key
QTQDDTSVRVWHMO-BQBZGAKWSA-N
InChI
InChI=1S/C11H19N3O6S/c1-21-5-7(10(18)13-4-9(16)17)14-8(15)3-2-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1
IUPAC Name
(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-(methylsulfanyl)ethyl]carbamoyl}butanoic acid
SMILES
CSC[[email protected]](NC(=O)CC[[email protected]](N)C(O)=O)C(=O)NCC(O)=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UGlutathione S-transferase Mu 2Not AvailableHuman
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
PathwayCategory
5-OxoprolinuriaDisease
Glutathione Synthetase DeficiencyDisease
5-oxoprolinase deficiencyDisease
Glutathione MetabolismMetabolic
Gamma-Glutamyltransferase DeficiencyDisease
Gamma-glutamyl-transpeptidase deficiencyDisease
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
KEGG Compound
C11347
PubChem Compound
115260
PubChem Substance
46507560
ChemSpider
103128
BindingDB
225232
ChEMBL
CHEMBL1233129
HET
GSM
PDB Entries
2ab6

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
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility2.61 mg/mLALOGPS
logP-2.8ALOGPS
logP-4.5ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)1.82ChemAxon
pKa (Strongest Basic)9.31ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area158.82 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity73.77 m3·mol-1ChemAxon
Polarizability31.25 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.6313
Blood Brain Barrier+0.6789
Caco-2 permeable-0.7446
P-glycoprotein substrateSubstrate0.6095
P-glycoprotein inhibitor INon-inhibitor0.8619
P-glycoprotein inhibitor IINon-inhibitor0.9934
Renal organic cation transporterNon-inhibitor0.9431
CYP450 2C9 substrateNon-substrate0.8605
CYP450 2D6 substrateNon-substrate0.7894
CYP450 3A4 substrateNon-substrate0.6889
CYP450 1A2 substrateNon-inhibitor0.9384
CYP450 2C9 inhibitorNon-inhibitor0.8986
CYP450 2D6 inhibitorNon-inhibitor0.9505
CYP450 2C19 inhibitorNon-inhibitor0.8904
CYP450 3A4 inhibitorNon-inhibitor0.9691
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9972
Ames testNon AMES toxic0.5
CarcinogenicityNon-carcinogens0.9326
BiodegradationNot ready biodegradable0.5952
Rat acute toxicity1.7868 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.981
hERG inhibition (predictor II)Non-inhibitor0.9536
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

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 oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Oligopeptides
Alternative Parents
Gamma-glutamyl peptides / Glutamine and derivatives / N-acyl-alpha amino acids / Alpha amino acid amides / Cysteine and derivatives / L-alpha-amino acids / N-acyl amines / Fatty acids and conjugates / Dicarboxylic acids and derivatives / Secondary carboxylic acid amides
show 9 more
Substituents
Alpha-oligopeptide / Gamma-glutamyl alpha peptide / Glutamine or derivatives / N-acyl-alpha amino acid or derivatives / N-acyl-alpha-amino acid / Alpha-amino acid amide / Cysteine or derivatives / Alpha-amino acid / N-substituted-alpha-amino acid / Alpha-amino acid or derivatives
show 27 more
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
peptide (CHEBI:42912)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Receptor binding
Specific Function
Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles.
Gene Name
GSTM2
Uniprot ID
P28161
Uniprot Name
Glutathione S-transferase Mu 2
Molecular Weight
25744.395 Da

Drug created on September 11, 2007 11:49 / Updated on November 09, 2017 03:45