S-Mercaptocysteine
Identification
- Name
- S-Mercaptocysteine
- Accession Number
- DB02761
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for S-Mercaptocysteine (DB02761)
- Weight
- Average: 153.223
Monoisotopic: 152.991819853 - Chemical Formula
- C3H7NO2S2
- Synonyms
- Not Available
Pharmacology
Accelerate your drug discovery research with the industry’s only fully connected ADMET dataset, ideal for:Accelerate your drug discovery research with our fully connected ADMET dataset- Indication
- Not Available
- Contraindications & Blackbox Warnings
Contraindications & Blackbox WarningsWith our commercial data, access important information on dangerous risks, contraindications, and adverse effects.Our Blackbox Warnings cover Risks, Contraindications, and Adverse Effects- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism U3-mercaptopyruvate sulfurtransferase Not Available Leishmania major UL-cysteine/cystine lyase C-DES Not Available Synechocystis sp. (strain PCC 6714) U3-mercaptopyruvate sulfurtransferase Not Available Escherichia coli (strain K12) UHydroxylamine reductase Not Available Desulfovibrio vulgaris (strain Hildenborough / ATCC 29579 / NCIMB 8303) UThiosulfate sulfurtransferase Not Available Humans USulfurtransferase Not Available Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579) UThiosulfate sulfurtransferase GlpE Not Available Shigella flexneri UHydroxylamine reductase Not Available Desulfovibrio desulfuricans (strain ATCC 27774 / DSM 6949) 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
Reduce medical errorsand improve treatment outcomes with our comprehensive & structured data on drug adverse effects.Reduce medical errors & improve treatment outcomes with our adverse effects data- 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
- 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 / Amino acids / Sulfenyl compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
- 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
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- S-substituted L-cysteine (CHEBI:28839)
Chemical Identifiers
- UNII
- 3RZ74WA9J2
- CAS number
- 5652-32-4
- InChI Key
- XBKONSCREBSMCS-REOHCLBHSA-N
- InChI
- InChI=1S/C3H7NO2S2/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
- IUPAC Name
- (2R)-2-amino-3-disulfanylpropanoic acid
- SMILES
- N[C@@H](CSS)C(O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1bi0 / 1bi1 / 1bi3 / 1boh / 1boi / 1dp2 / 1e0c / 1e2u / 1e9v / 1elu … show 136 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 14.3 mg/mL ALOGPS logP -2 ALOGPS logP -2.4 ChemAxon logS -1 ALOGPS pKa (Strongest Acidic) 2.04 ChemAxon pKa (Strongest Basic) 8.9 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 3 ChemAxon Hydrogen Donor Count 3 ChemAxon Polar Surface Area 63.32 Å2 ChemAxon Rotatable Bond Count 3 ChemAxon Refractivity 33.99 m3·mol-1 ChemAxon Polarizability 14.3 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 + 0.7597 Caco-2 permeable - 0.6714 P-glycoprotein substrate Non-substrate 0.8103 P-glycoprotein inhibitor I Non-inhibitor 0.9805 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 0.8216 CYP450 3A4 substrate Non-substrate 0.7887 CYP450 1A2 substrate Non-inhibitor 0.8708 CYP450 2C9 inhibitor Non-inhibitor 0.9116 CYP450 2D6 inhibitor Non-inhibitor 0.9304 CYP450 2C19 inhibitor Non-inhibitor 0.927 CYP450 3A4 inhibitor Non-inhibitor 0.7694 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9781 Ames test AMES toxic 0.7513 Carcinogenicity Non-carcinogens 0.7382 Biodegradation Ready biodegradable 0.6889 Rat acute toxicity 2.0402 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
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
- Leishmania major
- Pharmacological action
- Unknown
- General Function
- 3-mercaptopyruvate sulfurtransferase activity
- Specific Function
- Not Available
- Gene Name
- MST
- Uniprot ID
- Q7K9G0
- Uniprot Name
- 3-mercaptopyruvate sulfurtransferase
- Molecular Weight
- 40154.325 Da
- Kind
- Protein
- Organism
- Synechocystis sp. (strain PCC 6714)
- Pharmacological action
- Unknown
- General Function
- Lyase activity
- Specific Function
- Not Available
- Gene Name
- c-des
- Uniprot ID
- Q9ZHG9
- Uniprot Name
- L-cysteine/cystine lyase C-DES
- Molecular Weight
- 43153.73 Da
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Thiosulfate sulfurtransferase activity
- Specific Function
- Transfers a sulfur ion to cyanide or to other thiol compounds. Also has weak rhodanese activity (130-fold lower). Its participation in detoxification of cyanide may be small. May be involved in the...
- Gene Name
- sseA
- Uniprot ID
- P31142
- Uniprot Name
- 3-mercaptopyruvate sulfurtransferase
- Molecular Weight
- 30811.55 Da
- Kind
- Protein
- Organism
- Desulfovibrio vulgaris (strain Hildenborough / ATCC 29579 / NCIMB 8303)
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Catalyzes the reduction of hydroxylamine to form NH(3) and H(2)O.
- Gene Name
- hcp
- Uniprot ID
- P31101
- Uniprot Name
- Hydroxylamine reductase
- Molecular Weight
- 59978.4 Da
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Thiosulfate sulfurtransferase activity
- Specific Function
- Formation of iron-sulfur complexes, cyanide detoxification or modification of sulfur-containing enzymes. Other thiol compounds, besides cyanide, can act as sulfur ion acceptors. Also has weak merca...
- Gene Name
- TST
- Uniprot ID
- Q16762
- Uniprot Name
- Thiosulfate sulfurtransferase
- Molecular Weight
- 33428.69 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. [PubMed:10592235]
- Kind
- Protein
- Organism
- Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579)
- Pharmacological action
- Unknown
- General Function
- Thiosulfate sulfurtransferase activity
- Specific Function
- Not Available
- Gene Name
- Not Available
- Uniprot ID
- Q5SJI0
- Uniprot Name
- Sulfurtransferase
- Molecular Weight
- 32924.91 Da
- Kind
- Protein
- Organism
- Shigella flexneri
- Pharmacological action
- Unknown
- General Function
- Thiosulfate sulfurtransferase activity
- Specific Function
- Catalyzes, although with low efficiency, the sulfur transfer reaction from thiosulfate to cyanide.
- Gene Name
- glpE
- Uniprot ID
- P0A6V7
- Uniprot Name
- Thiosulfate sulfurtransferase GlpE
- Molecular Weight
- 12082.415 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]
- Kind
- Protein
- Organism
- Desulfovibrio desulfuricans (strain ATCC 27774 / DSM 6949)
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Catalyzes the reduction of hydroxylamine to form NH(3) and H(2)O.
- Gene Name
- hcp
- Uniprot ID
- Q01770
- Uniprot Name
- Hydroxylamine reductase
- Molecular Weight
- 58658.78 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]
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Selenocysteine lyase activity
- Specific 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 th...
- Gene Name
- sufS
- Uniprot ID
- P77444
- Uniprot Name
- Cysteine desulfurase
- Molecular Weight
- 44433.435 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 13:24 / Updated on June 12, 2020 16:52