S-{2-[Amino(Dihydroxy)-Lambda~4~-Sulfanyl]Ethyl}-D-Cysteine
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Overview
- DrugBank ID
- DB02689
- Type
- Small Molecule
- Clinical Trials
- Phase 0
- 0
- Phase 1
- 0
- Phase 2
- 0
- Phase 3
- 0
- Phase 4
- 0
Identification
- Generic Name
- S-{2-[Amino(Dihydroxy)-Lambda~4~-Sulfanyl]Ethyl}-D-Cysteine
- DrugBank Accession Number
- DB02689
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 228.29
Monoisotopic: 228.023848262 - Chemical Formula
- C5H12N2O4S2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UArginase-1 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
- 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 / Organosulfonamides / Organic sulfonamides / Aminosulfonyl compounds / Amino acids / Sulfenyl compounds / Monocarboxylic acids and derivatives / Dialkylthioethers / Carboxylic acids / Organopnictogen compounds show 4 more
- Substituents
- Aliphatic acyclic compound / Alpha-amino acid / Amine / Amino acid / Aminosulfonyl compound / Carbonyl group / Carboxylic acid / Dialkylthioether / Hydrocarbon derivative / L-alpha-amino acid show 18 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
- ZRCBQBJBRHIRRG-BYPYZUCNSA-N
- InChI
- InChI=1S/C5H12N2O4S2/c6-4(5(8)9)3-12-1-2-13(7,10)11/h4H,1-3,6H2,(H,8,9)(H2,7,10,11)/t4-/m0/s1
- IUPAC Name
- (2R)-2-amino-3-[(2-sulfamoylethyl)sulfanyl]propanoic acid
- SMILES
- [H][C@](N)(CSCCS(N)(=O)=O)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 448254
- PubChem Substance
- 46507249
- ChemSpider
- 395112
- ZINC
- ZINC000005828870
- PDBe Ligand
- SDC
- PDB Entries
- 1r1o
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 28.7 mg/mL ALOGPS logP -3 ALOGPS logP -4.2 Chemaxon logS -0.9 ALOGPS pKa (Strongest Acidic) 1.64 Chemaxon pKa (Strongest Basic) 9.14 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 123.48 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 49.3 m3·mol-1 Chemaxon Polarizability 21.54 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 + 0.9012 Blood Brain Barrier + 0.7017 Caco-2 permeable - 0.6556 P-glycoprotein substrate Non-substrate 0.5864 P-glycoprotein inhibitor I Non-inhibitor 0.9533 P-glycoprotein inhibitor II Non-inhibitor 1.0 Renal organic cation transporter Non-inhibitor 0.9444 CYP450 2C9 substrate Non-substrate 0.7979 CYP450 2D6 substrate Non-substrate 0.8132 CYP450 3A4 substrate Non-substrate 0.6828 CYP450 1A2 substrate Non-inhibitor 0.7862 CYP450 2C9 inhibitor Non-inhibitor 0.8698 CYP450 2D6 inhibitor Non-inhibitor 0.9186 CYP450 2C19 inhibitor Non-inhibitor 0.8521 CYP450 3A4 inhibitor Non-inhibitor 0.9694 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9883 Ames test Non AMES toxic 0.6279 Carcinogenicity Non-carcinogens 0.8871 Biodegradation Ready biodegradable 0.6394 Rat acute toxicity 2.1874 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9195 hERG inhibition (predictor II) Non-inhibitor 0.8899
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00g3-9100000000-e5723ff81959a4607815 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03k9-0890000000-b6b21ce4bd8859274a59 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00g0-9300000000-e8cbbd0235d8dd259dad Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00gr-9800000000-eb4491cb66eca9c172c4 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9100000000-bfd0d31248678f39b9b7 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00ai-9000000000-5722618b8d6a4b4a1dd0 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-fd85c9daff80b61673a7 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]- 143.57578 predictedDeepCCS 1.0 (2019) [M+H]+ 145.97136 predictedDeepCCS 1.0 (2019) [M+Na]+ 152.94344 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsArginase-1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Key element of the urea cycle converting L-arginine to urea and L-ornithine, which is further metabolized into metabolites proline and polyamides that drive collagen synthesis and bioenergetic pathways critical for cell proliferation, respectively; the urea cycle takes place primarily in the liver and, to a lesser extent, in the kidneys
- Specific Function
- arginase activity
- Gene Name
- ARG1
- Uniprot ID
- P05089
- Uniprot Name
- Arginase-1
- Molecular Weight
- 34734.655 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. [Article]
- 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. [Article]
- 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. [Article]
Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:45