S-2-(Boronoethyl)-L-Cysteine
Identification
- Name
- S-2-(Boronoethyl)-L-Cysteine
- Accession Number
- DB03731
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for S-2-(Boronoethyl)-L-Cysteine (DB03731)
- Weight
- Average: 210.036
Monoisotopic: 210.060748687 - Chemical Formula
- C5H13BNO5S
- Synonyms
- Not Available
Pharmacology
- Indication
- Not Available
- Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
Learn More- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UArginase-1 Not Available Humans UArginase-2, mitochondrial 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
Learn about our commercial Adverse Effects data.
Learn More- 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 / Boronic acids / Sulfenyl compounds / Polyols / Organic metalloid salts / Carboxylic acids / Monocarboxylic acids and derivatives / Dialkylthioethers / Organopnictogen compounds show 6 more
- Substituents
- Aliphatic acyclic compound / Alkylborane / Alpha-amino acid / Amine / Amino acid / Boronic acid / Boronic acid derivative / Carbonyl group / Carboxylic acid / Dialkylthioether show 21 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- XLVRIIJULVQAMP-BYPYZUCNSA-N
- InChI
- InChI=1S/C5H13BNO5S/c7-4(5(8)9)3-13-2-1-6(10,11)12/h4,10-12H,1-3,7H2,(H,8,9)/q-1/t4-/m0/s1
- IUPAC Name
- (2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}ethyl)trihydroxyboranuide
- SMILES
- [H][C@](N)(CSCC[B-](O)(O)O)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 446122
- PubChem Substance
- 46504906
- ChemSpider
- 393561
- ZINC
- ZINC000195757320
- PDBe Ligand
- S2C
- PDB Entries
- 1hq5 / 1p8r / 1pq3 / 1wva / 1wvb / 3e9b / 4iu4 / 4q3v
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 1.46 mg/mL ALOGPS logP -3 ALOGPS logP -5.4 ChemAxon logS -2.2 ALOGPS pKa (Strongest Acidic) 1.78 ChemAxon pKa (Strongest Basic) 9.14 ChemAxon Physiological Charge -1 ChemAxon Hydrogen Acceptor Count 6 ChemAxon Hydrogen Donor Count 5 ChemAxon Polar Surface Area 124.01 Å2 ChemAxon Rotatable Bond Count 6 ChemAxon Refractivity 44.1 m3·mol-1 ChemAxon Polarizability 20.53 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 - 0.6527 Blood Brain Barrier + 0.5517 Caco-2 permeable - 0.6766 P-glycoprotein substrate Non-substrate 0.595 P-glycoprotein inhibitor I Non-inhibitor 0.9675 P-glycoprotein inhibitor II Non-inhibitor 1.0 Renal organic cation transporter Non-inhibitor 0.9361 CYP450 2C9 substrate Non-substrate 0.8088 CYP450 2D6 substrate Non-substrate 0.806 CYP450 3A4 substrate Non-substrate 0.6879 CYP450 1A2 substrate Non-inhibitor 0.5504 CYP450 2C9 inhibitor Non-inhibitor 0.9017 CYP450 2D6 inhibitor Non-inhibitor 0.9279 CYP450 2C19 inhibitor Non-inhibitor 0.8602 CYP450 3A4 inhibitor Non-inhibitor 0.8471 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9868 Ames test Non AMES toxic 0.6856 Carcinogenicity Non-carcinogens 0.8861 Biodegradation Not ready biodegradable 0.8676 Rat acute toxicity 1.8303 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9006 hERG inhibition (predictor II) Non-inhibitor 0.9063
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
Targets
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Manganese ion binding
- Specific Function
- Not Available
- 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. [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]
- 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
- Humans
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- May play a role in the regulation of extra-urea cycle arginine metabolism and also in down-regulation of nitric oxide synthesis. Extrahepatic arginase functions to regulate L-arginine bioavailabili...
- Gene Name
- ARG2
- Uniprot ID
- P78540
- Uniprot Name
- Arginase-2, mitochondrial
- Molecular Weight
- 38577.515 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 07:24 / Updated on June 12, 2020 10:52