S-Selanyl Cysteine
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Identification
- Generic Name
- S-Selanyl Cysteine
- DrugBank Accession Number
- DB03049
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 200.12
Monoisotopic: 200.936270991 - Chemical Formula
- C3H7NO2SSe
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCysteine desulfurase Not Available Escherichia coli (strain K12) - 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
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- 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.
Drug Interaction Integrate drug-drug
interactions in your softwareEltrombopag The bioavailability of S-Selanyl Cysteine can be decreased when combined with Eltrombopag. - 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 / Amino acids / Thioselenides / 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 / L-cysteine-s-conjugate / Monocarboxylic acid or derivatives show 11 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- KRUPEGHZMWTFPP-REOHCLBHSA-N
- InChI
- InChI=1S/C3H7NO2SSe/c4-2(1-7-8)3(5)6/h2,8H,1,4H2,(H,5,6)/t2-/m0/s1
- IUPAC Name
- (2R)-2-amino-3-(selanylsulfanyl)propanoic acid
- SMILES
- N[C@@H](CS[SeH])C(O)=O
References
Clinical Trials
- Clinical Trials
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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 57.5 mg/mL ALOGPS logP -2.9 ALOGPS logP -3.7 Chemaxon logS -0.54 ALOGPS pKa (Strongest Acidic) 1.17 Chemaxon pKa (Strongest Basic) 8.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 63.32 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 41.35 m3·mol-1 Chemaxon Polarizability 14 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 + 0.9052 Blood Brain Barrier + 0.7304 Caco-2 permeable - 0.6714 P-glycoprotein substrate Non-substrate 0.8206 P-glycoprotein inhibitor I Non-inhibitor 0.9802 P-glycoprotein inhibitor II Non-inhibitor 1.0 Renal organic cation transporter Non-inhibitor 0.9454 CYP450 2C9 substrate Non-substrate 0.874 CYP450 2D6 substrate Non-substrate 0.8209 CYP450 3A4 substrate Non-substrate 0.7867 CYP450 1A2 substrate Non-inhibitor 0.8772 CYP450 2C9 inhibitor Non-inhibitor 0.9171 CYP450 2D6 inhibitor Non-inhibitor 0.9347 CYP450 2C19 inhibitor Non-inhibitor 0.9319 CYP450 3A4 inhibitor Non-inhibitor 0.8276 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9806 Ames test AMES toxic 0.76 Carcinogenicity Non-carcinogens 0.7382 Biodegradation Not ready biodegradable 0.5263 Rat acute toxicity 2.0546 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9797 hERG inhibition (predictor II) Non-inhibitor 0.9622
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 120.0627 predictedDeepCCS 1.0 (2019) [M+H]+ 123.74025 predictedDeepCCS 1.0 (2019) [M+Na]+ 132.50046 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCysteine desulfurase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Cysteine desulfurases mobilize the sulfur from L-cysteine to yield L-alanine, an essential step in sulfur metabolism for biosynthesis of a variety of sulfur-containing biomolecules. Component of the suf operon, which is activated and required under specific conditions such as oxidative stress and iron limitation. Acts as a potent selenocysteine lyase in vitro, that mobilizes selenium from L-selenocysteine. Selenocysteine lyase activity is however unsure in vivo. Can also desulfinate L-cysteine sulfinate (3-sulfino-L-alanine).
- Specific Function
- cysteine desulfurase activity
- Gene Name
- sufS
- Uniprot ID
- P77444
- Uniprot Name
- Cysteine desulfurase
- Molecular Weight
- 44433.435 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52