Identification
- Generic Name
- S-(4-BROMOBENZYL)CYSTEINE
- DrugBank Accession Number
- DB08370
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for S-(4-BROMOBENZYL)CYSTEINE (DB08370)
- Weight
- Average: 290.177
Monoisotopic: 288.97721197 - Chemical Formula
- C10H12BrNO2S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGlutathione S-transferase P 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.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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as l-cysteine-s-conjugates. These are compounds containing L-cysteine where the thio-group is conjugated.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- L-cysteine-S-conjugates
- Alternative Parents
- L-alpha-amino acids / Bromobenzenes / Aryl bromides / Amino acids / Sulfenyl compounds / Monocarboxylic acids and derivatives / Dialkylthioethers / Carboxylic acids / Organopnictogen compounds / Organobromides show 4 more
- Substituents
- Alpha-amino acid / Amine / Amino acid / Aromatic homomonocyclic compound / Aryl bromide / Aryl halide / Benzenoid / Bromobenzene / Carbonyl group / Carboxylic acid show 20 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- QZGWXEMBSFZEBK-VIFPVBQESA-N
- InChI
- InChI=1S/C10H12BrNO2S/c11-8-3-1-7(2-4-8)5-15-6-9(12)10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m0/s1
- IUPAC Name
- (2R)-2-amino-3-{[(4-bromophenyl)methyl]sulfanyl}propanoic acid
- SMILES
- [H][C@](N)(CSCC1=CC=C(Br)C=C1)C(O)=O
References
- General References
- Not Available
- External Links
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 Water Solubility 0.0533 mg/mL ALOGPS logP -0.34 ALOGPS logP -0.016 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 1.46 Chemaxon pKa (Strongest Basic) 9.14 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 63.32 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 65.16 m3·mol-1 Chemaxon Polarizability 26.15 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9809 Blood Brain Barrier + 0.7092 Caco-2 permeable + 0.5949 P-glycoprotein substrate Non-substrate 0.5956 P-glycoprotein inhibitor I Non-inhibitor 0.9787 P-glycoprotein inhibitor II Non-inhibitor 0.9937 Renal organic cation transporter Non-inhibitor 0.8566 CYP450 2C9 substrate Non-substrate 0.8699 CYP450 2D6 substrate Non-substrate 0.8161 CYP450 3A4 substrate Non-substrate 0.7717 CYP450 1A2 substrate Non-inhibitor 0.8427 CYP450 2C9 inhibitor Non-inhibitor 0.8955 CYP450 2D6 inhibitor Non-inhibitor 0.9022 CYP450 2C19 inhibitor Non-inhibitor 0.8522 CYP450 3A4 inhibitor Non-inhibitor 0.8713 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9707 Ames test Non AMES toxic 0.8348 Carcinogenicity Non-carcinogens 0.8756 Biodegradation Not ready biodegradable 0.9779 Rat acute toxicity 2.4896 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9712 hERG inhibition (predictor II) Non-inhibitor 0.9069
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- S-nitrosoglutathione binding
- Specific Function
- Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. Regulates negatively CDK5 activity via p25/p35 translocation to prevent neurodegeneration.
- Gene Name
- GSTP1
- Uniprot ID
- P09211
- Uniprot Name
- Glutathione S-transferase P
- Molecular Weight
- 23355.625 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:31 / Updated at June 12, 2020 16:52