S-(N-hydroxy-N-iodophenylcarbamoyl)glutathione

Identification

Name
S-(N-hydroxy-N-iodophenylcarbamoyl)glutathione
Accession Number
DB03330
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 570.356
Monoisotopic: 570.028127842
Chemical Formula
C17H23IN4O8S
Synonyms
  • (2S)-2-Amino-5-[[(2R)-1-(carboxymethylamino)-3-[(R)-hydroxy-(N-hydroxy-4-iodoanilino)methyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Pharmacology

Pharmacology
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Indication
Not Available
Contraindications & Blackbox Warnings
Contraindications
Contraindications & Blackbox Warnings
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
ULactoylglutathione lyaseNot 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
Medicalerrors
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Toxicity
Not Available
Affected organisms
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
Classification
Not classified

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
SCHAHXXLASZJCD-NVGCLXPQSA-N
InChI
InChI=1S/C17H23IN4O8S/c18-9-1-3-10(4-2-9)22(30)17(29)31-8-12(15(26)20-7-14(24)25)21-13(23)6-5-11(19)16(27)28/h1-4,11-12,17,29-30H,5-8,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t11-,12-,17+/m0/s1
IUPAC Name
(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-{[(R)-hydroxy[hydroxy(4-iodophenyl)amino]methyl]sulfanyl}ethyl]carbamoyl}butanoic acid
SMILES
N[C@@H](CCC(=O)N[C@@H](CS[C@@H](O)N(O)C1=CC=C(I)C=C1)C(=O)NCC(O)=O)C(O)=O

References

General References
Not Available
PubChem Compound
17753999
PubChem Substance
46505523
ChemSpider
16743995
ZINC
ZINC000014880713
PDBe Ligand
GIP
PDB Entries
1qin

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 Solubility0.163 mg/mLALOGPS
logP-2ALOGPS
logP-1.9ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)1.77ChemAxon
pKa (Strongest Basic)9.31ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area202.52 Å2ChemAxon
Rotatable Bond Count13ChemAxon
Refractivity128.66 m3·mol-1ChemAxon
Polarizability48.57 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9192
Blood Brain Barrier+0.7505
Caco-2 permeable-0.6512
P-glycoprotein substrateNon-substrate0.6363
P-glycoprotein inhibitor INon-inhibitor0.8714
P-glycoprotein inhibitor IINon-inhibitor1.0
Renal organic cation transporterNon-inhibitor0.9546
CYP450 2C9 substrateNon-substrate0.8837
CYP450 2D6 substrateNon-substrate0.8173
CYP450 3A4 substrateNon-substrate0.6506
CYP450 1A2 substrateNon-inhibitor0.7615
CYP450 2C9 inhibitorNon-inhibitor0.7428
CYP450 2D6 inhibitorNon-inhibitor0.8636
CYP450 2C19 inhibitorNon-inhibitor0.6836
CYP450 3A4 inhibitorNon-inhibitor0.6784
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8385
Ames testAMES toxic0.5286
CarcinogenicityNon-carcinogens0.8311
BiodegradationNot ready biodegradable0.9918
Rat acute toxicity2.5014 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.975
hERG inhibition (predictor II)Non-inhibitor0.7947
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/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

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Catalyzes the conversion of hemimercaptal, formed from methylglyoxal and glutathione, to S-lactoylglutathione. Involved in the regulation of TNF-induced transcriptional activity of NF-kappa-B. Requ...
Gene Name
GLO1
Uniprot ID
Q04760
Uniprot Name
Lactoylglutathione lyase
Molecular Weight
20777.515 Da
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:17139284]
  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:17016423]

Drug created on June 13, 2005 13:24 / Updated on June 12, 2020 16:52