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Identification
NameDouble Oxidized Cysteine
Accession NumberDB01769  (EXPT01040)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 152.149
Monoisotopic: 152.001753375
Chemical FormulaC3H6NO4S
InChI KeyGEAMCHVNTOUKJC-REOHCLBHSA-N
InChI
InChI=1S/C3H6NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)/t2-/m0/s1
IUPAC Name
(2R)-2-amino-2-carboxyethanesulfonyl
SMILES
N[C@@H](C[S](=O)=O)C(O)=O
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentL-alpha-amino acids
Alternative Parents
Substituents
  • L-alpha-amino acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Hydrocarbon derivative
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8139
Blood Brain Barrier+0.6288
Caco-2 permeable-0.6756
P-glycoprotein substrateNon-substrate0.8481
P-glycoprotein inhibitor INon-inhibitor0.9638
P-glycoprotein inhibitor IINon-inhibitor1.0
Renal organic cation transporterNon-inhibitor0.9597
CYP450 2C9 substrateNon-substrate0.8229
CYP450 2D6 substrateNon-substrate0.8199
CYP450 3A4 substrateNon-substrate0.7109
CYP450 1A2 substrateNon-inhibitor0.8854
CYP450 2C9 substrateNon-inhibitor0.901
CYP450 2D6 substrateNon-inhibitor0.937
CYP450 2C19 substrateNon-inhibitor0.9046
CYP450 3A4 substrateNon-inhibitor0.9327
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity1.0
Ames testNon AMES toxic0.6517
CarcinogenicityNon-carcinogens0.7461
BiodegradationReady biodegradable0.8794
Rat acute toxicity1.8823 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9747
hERG inhibition (predictor II)Non-inhibitor0.9554
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility54.6 mg/mLALOGPS
logP-2.7ALOGPS
logP-4.3ChemAxon
logS-0.45ALOGPS
pKa (Strongest Acidic)1.09ChemAxon
pKa (Strongest Basic)7.93ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area97.46 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity27.87 m3·mol-1ChemAxon
Polarizability12.41 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Tyrosine-protein phosphatase non-receptor type 1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Tyrosine-protein phosphatase non-receptor type 1 P18031 Details

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
  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

2. Prolyl endopeptidase

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Prolyl endopeptidase P48147 Details

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
  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
  3. 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

3. Beta-lactamase IMP-1

Kind: protein

Organism: Serratia marcescens

Pharmacological action: unknown

Components

Name UniProt ID Details
Beta-lactamase IMP-1 P52699 Details

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
  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

4. Cyclin-dependent kinase 2

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Cyclin-dependent kinase 2 P24941 Details

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
  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

5. Protein DJ-1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Protein DJ-1 Q99497 Details

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
  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

6. Hydroxyethylthiazole kinase

Kind: protein

Organism: Bacillus subtilis (strain 168)

Pharmacological action: unknown

Components

Name UniProt ID Details
Hydroxyethylthiazole kinase P39593 Details

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
  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

7. M-phase inducer phosphatase 2

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
M-phase inducer phosphatase 2 P30305 Details

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
  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

8. Glyceraldehyde 3-phosphate dehydrogenase

Kind: protein

Organism: Alcaligenes xylosoxydans xylosoxydans

Pharmacological action: unknown

Components

Name UniProt ID Details
Glyceraldehyde 3-phosphate dehydrogenase P83696 Details

9. Peptide deformylase

Kind: protein

Organism: Staphylococcus aureus

Pharmacological action: unknown

Components

Name UniProt ID Details
Peptide deformylase P68826 Details

10. Peptide deformylase

Kind: protein

Organism: Streptococcus pneumoniae (strain ATCC BAA-255 / R6)

Pharmacological action: unknown

Components

Name UniProt ID Details
Peptide deformylase Q8DP79 Details

11. Sucrose phosphorylase

Kind: protein

Organism: Bifidobacterium adolescentis

Pharmacological action: unknown

Components

Name UniProt ID Details
Sucrose phosphorylase Q84HQ2 Details

12. Hypothetical conserved protein

Kind: protein

Organism: Geobacillus kaustophilus (strain HTA426)

Pharmacological action: unknown

Components

Name UniProt ID Details
Hypothetical conserved protein Q5KWF3 Details

13. Beta-crystallin B1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Beta-crystallin B1 P53674 Details

14. Alpha-glucosidase

Kind: protein

Organism: Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)

Pharmacological action: unknown

Components

Name UniProt ID Details
Alpha-glucosidase O33830 Details
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:15