GLUTATHIONE SULFINATE

Identification

Generic Name
GLUTATHIONE SULFINATE
DrugBank Accession Number
DB04700
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 339.322
Monoisotopic: 339.073635225
Chemical Formula
C10H17N3O8S
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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Avoid life-threatening adverse drug events & improve clinical decision support.
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGlutathione S-transferase kappa 1Not AvailableHumans
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

Adverse Effects
Adverseeffects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
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 / L-alpha-amino acids / N-acyl amines / Dicarboxylic acids and derivatives / Fatty acids and conjugates / Sulfinic acids / Secondary carboxylic acid amides
show 9 more
Substituents
Aliphatic acyclic compound / Alkanesulfinic acid / Alkanesulfinic acid or derivatives / Alpha-amino acid / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-oligopeptide / Amine / Amino acid / Amino acid or derivatives
show 27 more
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
DMAPAHUEYHXRFI-WDSKDSINSA-N
InChI
InChI=1S/C10H17N3O8S/c11-5(10(18)19)1-2-7(14)13-6(4-22(20)21)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21)/t5-,6-/m0/s1
IUPAC Name
(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(S)-sulfino]ethyl]carbamoyl}butanoic acid
SMILES
N[C@@H](CCC(=O)N[C@@H](C[S@](O)=O)C(=O)NCC(O)=O)C(O)=O

References

General References
Not Available
PubChem Compound
5326960
PubChem Substance
46506088
ChemSpider
4484237
ZINC
ZINC000012504471
PDBe Ligand
GSF
PDB Entries
1yzx / 4ee0 / 4id0 / 4mk3 / 4png

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility16.3 mg/mLALOGPS
logP-2.1ALOGPS
logP-5.1ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)-0.22ChemAxon
pKa (Strongest Basic)9.31ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area196.12 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity69.88 m3·mol-1ChemAxon
Polarizability30.78 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9247
Blood Brain Barrier+0.6065
Caco-2 permeable-0.6938
P-glycoprotein substrateNon-substrate0.7352
P-glycoprotein inhibitor INon-inhibitor0.9033
P-glycoprotein inhibitor IINon-inhibitor0.9965
Renal organic cation transporterNon-inhibitor0.9539
CYP450 2C9 substrateNon-substrate0.8237
CYP450 2D6 substrateNon-substrate0.8063
CYP450 3A4 substrateNon-substrate0.6895
CYP450 1A2 substrateNon-inhibitor0.9079
CYP450 2C9 inhibitorNon-inhibitor0.8706
CYP450 2D6 inhibitorNon-inhibitor0.9236
CYP450 2C19 inhibitorNon-inhibitor0.8721
CYP450 3A4 inhibitorNon-inhibitor0.9749
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9932
Ames testAMES toxic0.5129
CarcinogenicityNon-carcinogens0.7614
BiodegradationReady biodegradable0.7802
Rat acute toxicity2.2108 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.956
hERG inhibition (predictor II)Non-inhibitor0.8882
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

Targets

Drugtargets2
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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Receptor binding
Specific Function
Significant glutathione conjugating activity is found only with the model substrate, 1-chloro-2,4-dinitrobenzene (CDNB).
Gene Name
GSTK1
Uniprot ID
Q9Y2Q3
Uniprot Name
Glutathione S-transferase kappa 1
Molecular Weight
25496.625 Da

Drug created on September 11, 2007 17:49 / Updated on June 12, 2020 16:52