Glutathionylspermidine

Identification

Name
Glutathionylspermidine
Accession Number
DB03295  (EXPT03120)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
Not Available
Weight
Average: 434.554
Monoisotopic: 434.231138918
Chemical Formula
C17H34N6O5S
InChI Key
NEDQLXHBVHSKNV-STQMWFEESA-N
InChI
InChI=1S/C17H34N6O5S/c18-6-1-2-7-20-8-3-9-21-15(25)10-22-16(26)13(11-29)23-14(24)5-4-12(19)17(27)28/h12-13,20,29H,1-11,18-19H2,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/t12-,13-/m0/s1
IUPAC Name
(2S)-2-amino-4-{[(1R)-1-{[({3-[(4-aminobutyl)amino]propyl}-C-hydroxycarbonimidoyl)methyl]-C-hydroxycarbonimidoyl}-2-sulfanylethyl]-C-hydroxycarbonimidoyl}butanoic acid
SMILES
[H][C@](N)(CCC(O)=N[C@@]([H])(CS)C(O)=NCC(O)=NCCCNCCCCN)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
KEGG Compound
C05730
PubChem Compound
440772
PubChem Substance
46505567
ChemSpider
389641
ChEBI
16613
HET
TS5
PDB Entries
1i5g / 3a2y / 3o98

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 Solubility0.101 mg/mLALOGPS
logP-1.6ALOGPS
logP-8.3ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)1.88ChemAxon
pKa (Strongest Basic)10.89ChemAxon
Physiological Charge3ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area199.14 Å2ChemAxon
Rotatable Bond Count17ChemAxon
Refractivity112.45 m3·mol-1ChemAxon
Polarizability47.62 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.5736
Blood Brain Barrier-0.5543
Caco-2 permeable-0.7962
P-glycoprotein substrateSubstrate0.5538
P-glycoprotein inhibitor INon-inhibitor0.8604
P-glycoprotein inhibitor IINon-inhibitor0.9879
Renal organic cation transporterNon-inhibitor0.9413
CYP450 2C9 substrateNon-substrate0.875
CYP450 2D6 substrateNon-substrate0.7991
CYP450 3A4 substrateNon-substrate0.7351
CYP450 1A2 substrateNon-inhibitor0.8941
CYP450 2C9 inhibitorNon-inhibitor0.9192
CYP450 2D6 inhibitorNon-inhibitor0.9445
CYP450 2C19 inhibitorNon-inhibitor0.9094
CYP450 3A4 inhibitorNon-inhibitor0.9594
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9932
Ames testAMES toxic0.7349
CarcinogenicityNon-carcinogens0.9242
BiodegradationNot ready biodegradable0.5262
Rat acute toxicity1.9668 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9831
hERG inhibition (predictor II)Non-inhibitor0.9012
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uy0-2797700000-4f8f3cc7a27c488f8ef2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0kbf-4941000000-2007d3e54aec69deb376
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pkc-6930000000-fe57ee018163812b5223
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-2446900000-09ea7b8829f2e9e03bef
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f7p-3794300000-4dd1911112b9673f5c44
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-006x-9610000000-fe321383486fb6cf6cb3

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
Glutamine and derivatives / N-acyl-alpha amino acids and derivatives / Alpha amino acid amides / Cysteine and derivatives / L-alpha-amino acids / N-acyl amines / Fatty acids and conjugates / Secondary carboxylic acid amides / Amino acids / Alkylthiols
show 8 more
Substituents
Alpha-oligopeptide / Glutamine or derivatives / N-acyl-alpha amino acid or derivatives / Alpha-amino acid amide / Cysteine or derivatives / Alpha-amino acid / N-substituted-alpha-amino acid / L-alpha-amino acid / Alpha-amino acid or derivatives / Fatty amide
show 25 more
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
glutathione derivative (CHEBI:16613)

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:32