Thiarsahydroxy-Cysteine
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Identification
- Generic Name
- Thiarsahydroxy-Cysteine
- DrugBank Accession Number
- DB01808
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 213.087
Monoisotopic: 212.944085234 - Chemical Formula
- C3H8AsNO3S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UArsenate reductase Not Available Escherichia coli - 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 / Trivalent organic arsenic compounds / Amino acids / Sulfenyl compounds / Organic metalloid salts / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines show 2 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 13 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
- SHJQITKLZDPXCU-REOHCLBHSA-N
- InChI
- InChI=1S/C3H8AsNO3S/c5-2(3(6)7)1-9-4-8/h2,4,8H,1,5H2,(H,6,7)/t2-/m0/s1
- IUPAC Name
- (2R)-2-amino-3-[(hydroxyarsanyl)sulfanyl]propanoic acid
- SMILES
- N[C@@H](CS[AsH]O)C(O)=O
References
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 33.7 mg/mL ALOGPS logP -3 ALOGPS logP -3.6 Chemaxon logS -0.8 ALOGPS pKa (Strongest Acidic) 1.47 Chemaxon pKa (Strongest Basic) 8.79 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 83.55 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 30.8 m3·mol-1 Chemaxon Polarizability 15.65 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 + 0.8782 Blood Brain Barrier + 0.5966 Caco-2 permeable - 0.6795 P-glycoprotein substrate Non-substrate 0.8141 P-glycoprotein inhibitor I Non-inhibitor 0.9787 P-glycoprotein inhibitor II Non-inhibitor 1.0 Renal organic cation transporter Non-inhibitor 0.9574 CYP450 2C9 substrate Non-substrate 0.8411 CYP450 2D6 substrate Non-substrate 0.8231 CYP450 3A4 substrate Non-substrate 0.7682 CYP450 1A2 substrate Non-inhibitor 0.8696 CYP450 2C9 inhibitor Non-inhibitor 0.9048 CYP450 2D6 inhibitor Non-inhibitor 0.9282 CYP450 2C19 inhibitor Non-inhibitor 0.9073 CYP450 3A4 inhibitor Non-inhibitor 0.8545 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9879 Ames test AMES toxic 0.684 Carcinogenicity Non-carcinogens 0.709 Biodegradation Ready biodegradable 0.6323 Rat acute toxicity 2.0524 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.983 hERG inhibition (predictor II) Non-inhibitor 0.9603
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Targets
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1. DetailsArsenate reductase
- Kind
- Protein
- Organism
- Escherichia coli
- Pharmacological action
- Unknown
- General Function
- Arsenate reductase (glutaredoxin) activity
- Specific Function
- Reduction of arsenate [As(V)] to arsenite [As(III)]. This protein expands the substrate specificity of ArsAB pump which can extrude arsenite and antimonite to allow for arsenate pumping and resista...
- Gene Name
- arsC
- Uniprot ID
- P08692
- Uniprot Name
- Arsenate reductase
- Molecular Weight
- 15830.1 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52