Thiarsahydroxy-Cysteine

Identification

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Name
Thiarsahydroxy-Cysteine
Accession Number
DB01808  (EXPT01089)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 213.087
Monoisotopic: 212.944085234
Chemical Formula
C3H8AsNO3S
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

Pharmacology

Indication
Not Available
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
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

References

General References
Not Available
External Links
PubChem Compound
17753936
PubChem Substance
46505856
HET
CZZ

Clinical Trials

Clinical Trials
Not Available

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 Solubility33.7 mg/mLALOGPS
logP-3ALOGPS
logP-3.6ChemAxon
logS-0.8ALOGPS
pKa (Strongest Acidic)1.47ChemAxon
pKa (Strongest Basic)8.79ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area83.55 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity30.8 m3·mol-1ChemAxon
Polarizability15.65 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8782
Blood Brain Barrier+0.5966
Caco-2 permeable-0.6795
P-glycoprotein substrateNon-substrate0.8141
P-glycoprotein inhibitor INon-inhibitor0.9787
P-glycoprotein inhibitor IINon-inhibitor1.0
Renal organic cation transporterNon-inhibitor0.9574
CYP450 2C9 substrateNon-substrate0.8411
CYP450 2D6 substrateNon-substrate0.8231
CYP450 3A4 substrateNon-substrate0.7682
CYP450 1A2 substrateNon-inhibitor0.8696
CYP450 2C9 inhibitorNon-inhibitor0.9048
CYP450 2D6 inhibitorNon-inhibitor0.9282
CYP450 2C19 inhibitorNon-inhibitor0.9073
CYP450 3A4 inhibitorNon-inhibitor0.8545
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9879
Ames testAMES toxic0.684
CarcinogenicityNon-carcinogens0.709
BiodegradationReady biodegradable0.6323
Rat acute toxicity2.0524 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.983
hERG inhibition (predictor II)Non-inhibitor0.9603
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
L-cysteine-s-conjugate / Alpha-amino acid / L-alpha-amino acid / Amino acid / Trivalent organic arsenic compound / Carboxylic acid / Monocarboxylic acid or derivatives / Sulfenyl compound / Organic metalloid salt / Organic nitrogen compound
show 13 more
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available

Targets

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. [PubMed:17139284]
  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. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on January 02, 2020 04:53