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Identification
NameCysteinesulfonic Acid
Accession NumberDB03661  (EXPT02415)
Typesmall molecule
Groupsexperimental
Description

Beta-Sulfoalanine. An amino acid with a C-terminal sulfonic acid group which has been isolated from human hair oxidized with permanganate. It occurs normally in the outer part of the sheep's fleece, where the wool is exposed to light and weather. [PubChem]

Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 169.156
Monoisotopic: 169.004493029
Chemical FormulaC3H7NO5S
InChI KeyXVOYSCVBGLVSOL-REOHCLBHSA-N
InChI
InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
IUPAC Name
(2R)-2-amino-3-sulfopropanoic acid
SMILES
N[C@@H](CS(O)(=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 parentsSulfonyls; Sulfonic Acids; Organic Sulfites; Polyamines; Enolates; Carboxylic Acids; Monoalkylamines
Substituentssulfonyl; organic sulfite; sulfonic acid; sulfonic acid derivative; carboxylic acid; enolate; polyamine; primary aliphatic amine; primary amine; 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 - 0.5618
Blood Brain Barrier + 0.625
Caco-2 permeable - 0.6572
P-glycoprotein substrate Non-substrate 0.8712
P-glycoprotein inhibitor I Non-inhibitor 0.9463
P-glycoprotein inhibitor II Non-inhibitor 1.0
Renal organic cation transporter Non-inhibitor 0.9651
CYP450 2C9 substrate Non-substrate 0.8606
CYP450 2D6 substrate Non-substrate 0.8202
CYP450 3A4 substrate Non-substrate 0.687
CYP450 1A2 substrate Non-inhibitor 0.8059
CYP450 2C9 substrate Non-inhibitor 0.8328
CYP450 2D6 substrate Non-inhibitor 0.9313
CYP450 2C19 substrate Non-inhibitor 0.8213
CYP450 3A4 substrate Non-inhibitor 0.9733
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9969
Ames test Non AMES toxic 0.739
Carcinogenicity Non-carcinogens 0.506
Biodegradation Ready biodegradable 0.8214
Rat acute toxicity 1.6872 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9397
hERG inhibition (predictor II) Non-inhibitor 0.9271
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility7.36e+01 g/lALOGPS
logP-2.4ALOGPS
logP-3ChemAxon
logS-0.36ALOGPS
pKa (strongest acidic)-1.7ChemAxon
pKa (strongest basic)8.79ChemAxon
physiological charge-1ChemAxon
hydrogen acceptor count6ChemAxon
hydrogen donor count3ChemAxon
polar surface area117.69ChemAxon
rotatable bond count3ChemAxon
refractivity30.44ChemAxon
polarizability13.48ChemAxon
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 Compound72886
PubChem Substance46508940
ChEBI17285
ChEMBL
HETOCS
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Beta-lactamase class B VIM-2

Kind: protein

Organism: Pseudomonas aeruginosa

Pharmacological action: unknown

Components

Name UniProt ID Details
Beta-lactamase class B VIM-2 Q9K2N0 Details

2. Ribose 5-phosphate isomerase B

Kind: protein

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

Pharmacological action: unknown

Components

Name UniProt ID Details
Ribose 5-phosphate isomerase B Q9X0G9 Details

3. Cathepsin L1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Cathepsin L1 P07711 Details

4. Methylaspartate ammonia-lyase

Kind: protein

Organism: Clostridium tetanomorphum

Pharmacological action: unknown

Components

Name UniProt ID Details
Methylaspartate ammonia-lyase Q05514 Details

5. 1-cys peroxiredoxin

Kind: protein

Organism: Plasmodium falciparum (isolate 3D7)

Pharmacological action: unknown

Components

Name UniProt ID Details
1-cys peroxiredoxin Q5MYR6 Details

6. Peptide deformylase

Kind: protein

Organism: Thermus thermophilus

Pharmacological action: unknown

Components

Name UniProt ID Details
Peptide deformylase P43522 Details

7. Golgi-associated plant pathogenesis-related protein 1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Golgi-associated plant pathogenesis-related protein 1 Q9H4G4 Details

8. Glutamine amidotransferase class-I

Kind: protein

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

Pharmacological action: unknown

Components

Name UniProt ID Details
Glutamine amidotransferase class-I Q9X0P2 Details

9. Peptide deformylase

Kind: protein

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

Pharmacological action: unknown

Components

Name UniProt ID Details
Peptide deformylase P96113 Details

10. 3-oxoacyl-[acyl-carrier-protein] synthase 3

Kind: protein

Organism: Escherichia coli (strain K12)

Pharmacological action: unknown

Components

Name UniProt ID Details
3-oxoacyl-[acyl-carrier-protein] synthase 3 P0A6R0 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

11. 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

12. Penicillin acylase

Kind: protein

Organism: Lysinibacillus sphaericus

Pharmacological action: unknown

Components

Name UniProt ID Details
Penicillin acylase P12256 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

13. S-ribosylhomocysteine lyase

Kind: protein

Organism: Bacillus subtilis (strain 168)

Pharmacological action: unknown

Components

Name UniProt ID Details
S-ribosylhomocysteine lyase O34667 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. Deoxynucleotide monophosphate kinase

Kind: protein

Organism: Enterobacteria phage T4

Pharmacological action: unknown

Components

Name UniProt ID Details
Deoxynucleotide monophosphate kinase P04531 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

15. 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 17:22