S-Benzylcysteine
Identification
- Name
- S-Benzylcysteine
- Accession Number
- DB04531
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for S-Benzylcysteine (DB04531)
- Weight
- Average: 211.281
Monoisotopic: 211.066699355 - Chemical Formula
- C10H13NO2S
- Synonyms
- (R)-S-Benzylcysteine
- 3-Benzylthioalanine
- L-S-Benzylcysteine
- External IDs
- NSC-523123
Pharmacology
- Indication
- Not Available
- Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
Learn More- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UMethylated-DNA--protein-cysteine methyltransferase 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
Learn about our commercial Adverse Effects data.
Learn More- 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
- 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 / Benzene and substituted derivatives / Amino acids / Sulfenyl compounds / Monocarboxylic acids and derivatives / Dialkylthioethers / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines show 2 more
- Substituents
- Alpha-amino acid / Amine / Amino acid / Aromatic homomonocyclic compound / Benzenoid / Carbonyl group / Carboxylic acid / Dialkylthioether / Hydrocarbon derivative / L-alpha-amino acid show 14 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- S-hydrocarbyl-L-cysteine (CHEBI:41085)
Chemical Identifiers
- UNII
- 9VRE13M548
- CAS number
- 3054-01-1
- InChI Key
- GHBAYRBVXCRIHT-VIFPVBQESA-N
- InChI
- InChI=1S/C10H13NO2S/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1
- IUPAC Name
- (2R)-2-amino-3-(benzylsulfanyl)propanoic acid
- SMILES
- N[C@@H](CSCC1=CC=CC=C1)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 193613
- PubChem Substance
- 46508797
- ChemSpider
- 168022
- BindingDB
- 50213728
- ChEBI
- 145803
- ChEMBL
- CHEMBL63130
- ZINC
- ZINC000000404298
- PDBe Ligand
- BCS
- PDB Entries
- 1eh8 / 3l00 / 6bav
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 1.07 mg/mL ALOGPS logP -0.84 ALOGPS logP -0.78 ChemAxon logS -2.3 ALOGPS pKa (Strongest Acidic) 2.42 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 57.54 m3·mol-1 ChemAxon Polarizability 22.67 Å3 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter No ChemAxon Veber's Rule No ChemAxon MDDR-like Rule No ChemAxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9851 Blood Brain Barrier + 0.5111 Caco-2 permeable + 0.6173 P-glycoprotein substrate Non-substrate 0.59 P-glycoprotein inhibitor I Non-inhibitor 0.9907 P-glycoprotein inhibitor II Non-inhibitor 0.9961 Renal organic cation transporter Non-inhibitor 0.8678 CYP450 2C9 substrate Non-substrate 0.8388 CYP450 2D6 substrate Non-substrate 0.8049 CYP450 3A4 substrate Non-substrate 0.8109 CYP450 1A2 substrate Non-inhibitor 0.9381 CYP450 2C9 inhibitor Non-inhibitor 0.9681 CYP450 2D6 inhibitor Non-inhibitor 0.9525 CYP450 2C19 inhibitor Non-inhibitor 0.9599 CYP450 3A4 inhibitor Non-inhibitor 0.9491 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9885 Ames test Non AMES toxic 0.9132 Carcinogenicity Non-carcinogens 0.8843 Biodegradation Not ready biodegradable 0.7358 Rat acute toxicity 2.1261 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9679 hERG inhibition (predictor II) Non-inhibitor 0.9509
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
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Methyltransferase activity
- Specific Function
- Involved in the cellular defense against the biological effects of O6-methylguanine (O6-MeG) in DNA. Repairs alkylated guanine in DNA by stoichiometrically transferring the alkyl group at the O-6 p...
- Gene Name
- MGMT
- Uniprot ID
- P16455
- Uniprot Name
- Methylated-DNA--protein-cysteine methyltransferase
- Molecular Weight
- 21645.83 Da
References
- 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]
- 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 June 12, 2020 10:52