NAV

Thiarsa Dihydroxy Cysteine

Identification

Generic Name
Thiarsa Dihydroxy Cysteine
DrugBank Accession Number
DB03289
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 229.087
Monoisotopic: 228.938999856
Chemical Formula
C3H8AsNO4S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UArsenate reductaseNot AvailableEscherichia 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
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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.
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
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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
FZFDBYKEUGDOOP-REOHCLBHSA-N
InChI
InChI=1S/C3H8AsNO4S/c5-2(3(6)7)1-10-4(8)9/h2,8-9H,1,5H2,(H,6,7)/t2-/m0/s1
IUPAC Name
(2R)-2-amino-3-[(dihydroxyarsanyl)sulfanyl]propanoic acid
SMILES
[H][C@](N)(CS[As](O)O)C(O)=O

References

General References
Not Available
PubChem Compound
49866861
PubChem Substance
46504867
ChemSpider
25057221
PDBe Ligand
CZ2
PDB Entries
1sjz / 1sk0 / 6eu7

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility37.5 mg/mLALOGPS
logP-3ALOGPS
logP-3.8Chemaxon
logS-0.79ALOGPS
pKa (Strongest Acidic)1.29Chemaxon
pKa (Strongest Basic)8.56Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area103.78 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity32.57 m3·mol-1Chemaxon
Polarizability16.36 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0a4i-3900000000-0165f5b58648bd0bc6e7
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0200-0390000000-5efc5f224d1d5617536c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-69419cbe97bc866283b1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-6900000000-50e7338ff82d181ab763
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-21915d3c2a3d3badc889
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-006x-9000000000-365abe53f4c5f6c2730e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-2900000000-ebf15d6462d0f6909154
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Targets

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Details1. Arsenate 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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. 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]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52