Identification
- Generic Name
- S-(N-hydroxy-N-bromophenylcarbamoyl)glutathione
- DrugBank Accession Number
- DB03889
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for S-(N-hydroxy-N-bromophenylcarbamoyl)glutathione (DB03889)
- Weight
- Average: 523.356
Monoisotopic: 522.041997069 - Chemical Formula
- C17H23BrN4O8S
- Synonyms
- (2S)-2-Amino-5-[[(2R)-3-[(S)-(4-bromo-N-hydroxyanilino)-hydroxymethyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
- L-γ-Glutamyl-S-[(S)-[(4-bromophenyl)(hydroxy)amino](hydroxy)methyl]-L-cysteinylglycine
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism UHydroxyacylglutathione hydrolase, mitochondrial Not Available Humans - 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- 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)carbamoyl]ethyl]carbamoyl}butanoic acid
- SMILES
- N[C@@H](CCC(=O)N[C@@H](CS[C@H](O)N(O)C1=CC=C(Br)C=C1)C(=O)NCC(O)=O)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 17753992
- PubChem Substance
- 46506985
- ChemSpider
- 25060414
- ZINC
- ZINC000058660391
- PDBe Ligand
- GBP
- PDB Entries
- 1qh5
Clinical Trials
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
Property Value Source logP -2 Chemaxon pKa (Strongest Acidic) 1.77 Chemaxon pKa (Strongest Basic) 9.31 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 202.52 Å2 Chemaxon Rotatable Bond Count 13 Chemaxon Refractivity 122.92 m3·mol-1 Chemaxon Polarizability 46.93 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.7525 Blood Brain Barrier + 0.755 Caco-2 permeable - 0.6514 P-glycoprotein substrate Non-substrate 0.6361 P-glycoprotein inhibitor I Non-inhibitor 0.8648 P-glycoprotein inhibitor II Non-inhibitor 0.9971 Renal organic cation transporter Non-inhibitor 0.9494 CYP450 2C9 substrate Non-substrate 0.8953 CYP450 2D6 substrate Non-substrate 0.8173 CYP450 3A4 substrate Non-substrate 0.65 CYP450 1A2 substrate Non-inhibitor 0.7605 CYP450 2C9 inhibitor Non-inhibitor 0.7244 CYP450 2D6 inhibitor Non-inhibitor 0.8587 CYP450 2C19 inhibitor Non-inhibitor 0.6563 CYP450 3A4 inhibitor Non-inhibitor 0.6329 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7987 Ames test AMES toxic 0.5385 Carcinogenicity Non-carcinogens 0.8249 Biodegradation Not ready biodegradable 0.9808 Rat acute toxicity 2.5080 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9801 hERG inhibition (predictor II) Non-inhibitor 0.7831
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 196.12924 predictedDeepCCS 1.0 (2019) [M+H]+ 198.423 predictedDeepCCS 1.0 (2019) [M+Na]+ 204.33553 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52