Identification
- Generic Name
- S-sulphocysteine
- DrugBank Accession Number
- DB04370
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for S-sulphocysteine (DB04370)
- Weight
- Average: 201.221
Monoisotopic: 200.976563719 - Chemical Formula
- C3H7NO5S2
- Synonyms
- Cysteine-S-sulfate
- Cysteine-S-sulfonate
- Cysteinyl-S-sulfonate
- Cysteinyl-S-sulfonic acid
- L-cysteine S-sulfate
- S-sulfo-L-cysteine
- S-sulfocysteine
- S-sulpho-L-cysteine
Pharmacology
- Indication
Not Available
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Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as s-sulfo-l-cysteines. These are s-conjugated L-cysteine where the S-substituent is specified as a sulfo group.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- S-sulfo-L-cysteines
- Alternative Parents
- L-alpha-amino acids / S-alkyl thiosulfates / Amino acids / Sulfenyl compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives show 1 more
- Substituents
- Aliphatic acyclic compound / Alpha-amino acid / Amine / Amino acid / Carbonyl group / Carboxylic acid / Hydrocarbon derivative / L-alpha-amino acid / Monocarboxylic acid or derivatives / Organic nitrogen compound show 11 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- S-substituted L-cysteine, organic thiosulfate (CHEBI:27891)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 885F2S42LL
- CAS number
- 1637-71-4
- InChI Key
- NOKPBJYHPHHWAN-REOHCLBHSA-N
- InChI
- InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
- IUPAC Name
- (2R)-2-amino-3-(sulfosulfanyl)propanoic acid
- SMILES
- N[C@@H](CSS(O)(=O)=O)C(O)=O
References
- Synthesis Reference
Pierre M. Bore, Jean-Claude Arnaud, "Keratin polymer containing S-sulphocysteine residues, process for its preparation and the compositions containing it." U.S. Patent US4948876, issued May, 1981.
US4948876- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0000731
- KEGG Compound
- C05824
- PubChem Compound
- 115015
- PubChem Substance
- 46505164
- ChemSpider
- 102939
- BindingDB
- 50269414
- ChEBI
- 27891
- ChEMBL
- CHEMBL457665
- ZINC
- ZINC000003995568
- PDBe Ligand
- CSU
- PDB Entries
- 1fb9 / 2h4e / 2hzt / 2oxh / 4f32 / 4jv3 / 4k75 / 4k78 / 4tr1 / 5ft6 … show 10 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 53.8 mg/mL ALOGPS logP -2.3 ALOGPS logP -2.3 Chemaxon logS -0.57 ALOGPS pKa (Strongest Acidic) -1.9 Chemaxon pKa (Strongest Basic) 8.99 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 117.69 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 38.64 m3·mol-1 Chemaxon Polarizability 16.76 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 + 0.7228 Blood Brain Barrier + 0.8021 Caco-2 permeable - 0.6507 P-glycoprotein substrate Non-substrate 0.8407 P-glycoprotein inhibitor I Non-inhibitor 0.961 P-glycoprotein inhibitor II Non-inhibitor 0.9974 Renal organic cation transporter Non-inhibitor 0.9616 CYP450 2C9 substrate Non-substrate 0.8589 CYP450 2D6 substrate Non-substrate 0.8165 CYP450 3A4 substrate Non-substrate 0.7167 CYP450 1A2 substrate Inhibitor 0.7407 CYP450 2C9 inhibitor Inhibitor 0.6894 CYP450 2D6 inhibitor Non-inhibitor 0.9266 CYP450 2C19 inhibitor Inhibitor 0.6533 CYP450 3A4 inhibitor Non-inhibitor 0.9547 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9953 Ames test Non AMES toxic 0.7246 Carcinogenicity Carcinogens 0.5469 Biodegradation Ready biodegradable 0.9383 Rat acute toxicity 1.8855 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9717 hERG inhibition (predictor II) Non-inhibitor 0.946
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 136.7757309 predictedDarkChem Lite v0.1.0 [M-H]- 136.7181309 predictedDarkChem Lite v0.1.0 [M-H]- 136.7235309 predictedDarkChem Lite v0.1.0 [M-H]- 136.6041309 predictedDarkChem Lite v0.1.0 [M-H]- 131.73672 predictedDeepCCS 1.0 (2019) [M+H]+ 136.7663309 predictedDarkChem Lite v0.1.0 [M+H]+ 136.5984309 predictedDarkChem Lite v0.1.0 [M+H]+ 137.2056309 predictedDarkChem Lite v0.1.0 [M+H]+ 137.0962309 predictedDarkChem Lite v0.1.0 [M+H]+ 135.26042 predictedDeepCCS 1.0 (2019) [M+Na]+ 136.4920309 predictedDarkChem Lite v0.1.0 [M+Na]+ 136.2894309 predictedDarkChem Lite v0.1.0 [M+Na]+ 136.4154309 predictedDarkChem Lite v0.1.0 [M+Na]+ 136.3665309 predictedDarkChem Lite v0.1.0 [M+Na]+ 144.75136 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52