S-(N-Hydroxy-N-Bromophenylcarbamoyl)Glutathione

Identification

Name
S-(N-Hydroxy-N-Bromophenylcarbamoyl)Glutathione
Accession Number
DB03889  (EXPT01552)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
Not Available
Weight
Average: 523.356
Monoisotopic: 522.041997069
Chemical Formula
C17H23BrN4O8S
InChI Key
OGZMPQOWGQBWAV-PRXAMGSTSA-N
InChI
InChI=1S/C17H23BrN4O8S/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)-2-{[(S)-[(4-bromophenyl)(hydroxy)amino](hydroxy)methyl]sulfanyl}-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid
SMILES
[H][[email protected]](N)(CCC(O)=N[[email protected]@]([H])(CS[[email protected]]([H])(O)N(O)C1=CC=C(Br)C=C1)C(O)=NCC(O)=O)C(O)=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UHydroxyacylglutathione hydrolase, mitochondrialNot 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
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
17753992
PubChem Substance
46506985
ChemSpider
25060414
HET
GBP
PDB Entries
1qh5

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 Solubility0.148 mg/mLALOGPS
logP-1.4ALOGPS
logP-0.38ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)1.82ChemAxon
pKa (Strongest Basic)9.53ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area209.5 Å2ChemAxon
Rotatable Bond Count13ChemAxon
Refractivity123.96 m3·mol-1ChemAxon
Polarizability47.16 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.7525
Blood Brain Barrier+0.755
Caco-2 permeable-0.6514
P-glycoprotein substrateNon-substrate0.6361
P-glycoprotein inhibitor INon-inhibitor0.8648
P-glycoprotein inhibitor IINon-inhibitor0.9971
Renal organic cation transporterNon-inhibitor0.9494
CYP450 2C9 substrateNon-substrate0.8953
CYP450 2D6 substrateNon-substrate0.8173
CYP450 3A4 substrateNon-substrate0.65
CYP450 1A2 substrateNon-inhibitor0.7605
CYP450 2C9 inhibitorNon-inhibitor0.7244
CYP450 2D6 inhibitorNon-inhibitor0.8587
CYP450 2C19 inhibitorNon-inhibitor0.6563
CYP450 3A4 inhibitorNon-inhibitor0.6329
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7987
Ames testAMES toxic0.5385
CarcinogenicityNon-carcinogens0.8249
BiodegradationNot ready biodegradable0.9808
Rat acute toxicity2.5080 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9801
hERG inhibition (predictor II)Non-inhibitor0.7831
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

Taxonomy

Classification
Not classified

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
Thiolesterase that catalyzes the hydrolysis of S-D-lactoyl-glutathione to form glutathione and D-lactic acid.
Gene Name
HAGH
Uniprot ID
Q16775
Uniprot Name
Hydroxyacylglutathione hydrolase, mitochondrial
Molecular Weight
33805.645 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 07:24 / Updated on December 01, 2017 15:20