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Identification
NameDouble Oxidized Cysteine
Accession NumberDB01769  (EXPT01040)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot 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-carboxyethane]sulfonyl
SMILES
N[C@@H](C[S](=O)=O)C(O)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganic Acids and Derivatives
ClassCarboxylic Acids and Derivatives
SubclassAmino Acids, Peptides, and Analogues
Direct parentAlpha Amino Acids and Derivatives
Alternative parentsPolyamines; Enolates; Carboxylic Acids; Monoalkylamines
Substituentscarboxylic acid; enolate; polyamine; primary amine; amine; primary aliphatic amine; organonitrogen compound
Classification descriptionThis compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
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
Property Value Probability
Human Intestinal Absorption + 0.8139
Blood Brain Barrier + 0.6288
Caco-2 permeable - 0.6756
P-glycoprotein substrate Non-substrate 0.8481
P-glycoprotein inhibitor I Non-inhibitor 0.9638
P-glycoprotein inhibitor II Non-inhibitor 1.0
Renal organic cation transporter Non-inhibitor 0.9597
CYP450 2C9 substrate Non-substrate 0.8229
CYP450 2D6 substrate Non-substrate 0.8199
CYP450 3A4 substrate Non-substrate 0.7109
CYP450 1A2 substrate Non-inhibitor 0.8854
CYP450 2C9 substrate Non-inhibitor 0.901
CYP450 2D6 substrate Non-inhibitor 0.937
CYP450 2C19 substrate Non-inhibitor 0.9046
CYP450 3A4 substrate Non-inhibitor 0.9327
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 1.0
Ames test Non AMES toxic 0.6517
Carcinogenicity Non-carcinogens 0.7461
Biodegradation Ready biodegradable 0.8794
Rat acute toxicity 1.8823 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9747
hERG inhibition (predictor II) Non-inhibitor 0.9554
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility54.6ALOGPS
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 FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound46936210
PubChem Substance46505815
ChemSpider15623704
HETCSW
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. Glyceraldehyde 3-phosphate dehydrogenase

Kind: protein

Organism: Alcaligenes xylosoxydans xylosoxydans

Pharmacological action: unknown

Components

Name UniProt ID Details
Glyceraldehyde 3-phosphate dehydrogenase P83696 Details

7. Peptide deformylase

Kind: protein

Organism: Staphylococcus aureus

Pharmacological action: unknown

Components

Name UniProt ID Details
Peptide deformylase P68826 Details

8. Peptide deformylase

Kind: protein

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

Pharmacological action: unknown

Components

Name UniProt ID Details
Peptide deformylase Q8DP79 Details

9. Sucrose phosphorylase

Kind: protein

Organism: Bifidobacterium adolescentis

Pharmacological action: unknown

Components

Name UniProt ID Details
Sucrose phosphorylase Q84HQ2 Details

10. Hypothetical conserved protein

Kind: protein

Organism: Geobacillus kaustophilus (strain HTA426)

Pharmacological action: unknown

Components

Name UniProt ID Details
Hypothetical conserved protein Q5KWF3 Details

11. Beta-crystallin B1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Beta-crystallin B1 P53674 Details

12. 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

13. 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

14. 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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:15