S-Methyl Thiocysteine Group
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Identification
- Generic Name
- S-Methyl Thiocysteine Group
- DrugBank Accession Number
- DB02361
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 167.25
Monoisotopic: 167.007469917 - Chemical Formula
- C4H9NO2S2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UEndoglucanase G Not Available Clostridium cellulolyticum (strain ATCC 35319 / DSM 5812 / JCM 6584 / H10) - 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
- 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 / Dialkyldisulfides / Amino acids / Sulfenyl compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic acyclic compound / Alpha-amino acid / Amine / Amino acid / Carbonyl group / Carboxylic acid / Dialkyldisulfide / Hydrocarbon derivative / L-alpha-amino acid / L-cysteine-s-conjugate
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- PYFNLWPQPNXHCS-VKHMYHEASA-N
- InChI
- InChI=1S/C4H9NO2S2/c1-8-9-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1
- IUPAC Name
- (2R)-2-amino-3-(methyldisulfanyl)propanoic acid
- SMILES
- [H][C@](N)(CSSC)C(O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1aex / 1fxd / 1k72 / 1s01 / 1yal / 1ypv / 2xz5 / 3kfq / 3kse / 3n5e … show 37 more
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 19.3 mg/mL ALOGPS logP -2.1 ALOGPS logP -2.3 Chemaxon logS -0.94 ALOGPS pKa (Strongest Acidic) 2.15 Chemaxon pKa (Strongest Basic) 9.04 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 4 Chemaxon Refractivity 41.01 m3·mol-1 Chemaxon Polarizability 16.09 Å3 Chemaxon Number of Rings 0 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 + 0.9833 Blood Brain Barrier + 0.7711 Caco-2 permeable - 0.693 P-glycoprotein substrate Non-substrate 0.6695 P-glycoprotein inhibitor I Non-inhibitor 0.9818 P-glycoprotein inhibitor II Non-inhibitor 1.0 Renal organic cation transporter Non-inhibitor 0.922 CYP450 2C9 substrate Non-substrate 0.8456 CYP450 2D6 substrate Non-substrate 0.792 CYP450 3A4 substrate Non-substrate 0.755 CYP450 1A2 substrate Non-inhibitor 0.8675 CYP450 2C9 inhibitor Non-inhibitor 0.9268 CYP450 2D6 inhibitor Non-inhibitor 0.9372 CYP450 2C19 inhibitor Non-inhibitor 0.9369 CYP450 3A4 inhibitor Non-inhibitor 0.8888 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9908 Ames test Non AMES toxic 0.7024 Carcinogenicity Non-carcinogens 0.8069 Biodegradation Ready biodegradable 0.5943 Rat acute toxicity 1.8720 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9851 hERG inhibition (predictor II) Non-inhibitor 0.9747
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0077-9100000000-75d0a0ca69c73927a21f Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-4900000000-5836af05b59846400eed Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004l-9000000000-a7e6875bc167d042b57f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-9700000000-84e795b7dcfbcc596f27 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0005-9000000000-442353b21f684df2a1c1 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00fv-9000000000-43823e35dddb6ef717f3 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-912f6e2615b11280cd6b Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 131.2382724 predictedDarkChem Lite v0.1.0 [M-H]- 131.0873724 predictedDarkChem Lite v0.1.0 [M-H]- 125.050415 predictedDeepCCS 1.0 (2019) [M+H]+ 132.2598724 predictedDarkChem Lite v0.1.0 [M+H]+ 132.2551724 predictedDarkChem Lite v0.1.0 [M+H]+ 128.59952 predictedDeepCCS 1.0 (2019) [M+Na]+ 131.3225724 predictedDarkChem Lite v0.1.0 [M+Na]+ 131.7153724 predictedDarkChem Lite v0.1.0 [M+Na]+ 137.7429 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsEndoglucanase G
- Kind
- Protein
- Organism
- Clostridium cellulolyticum (strain ATCC 35319 / DSM 5812 / JCM 6584 / H10)
- Pharmacological action
- Unknown
- General Function
- Cellulose binding
- Specific Function
- The biological conversion of cellulose to glucose generally requires three types of hydrolytic enzymes: (1) Endoglucanases which cut internal beta-1,4-glucosidic bonds; (2) Exocellobiohydrolases th...
- Gene Name
- celCCG
- Uniprot ID
- P37700
- Uniprot Name
- Endoglucanase G
- Molecular Weight
- 79775.34 Da
References
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:15