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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
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: 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
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
  • Alkanesulfonic acid
  • Sulfonyl
  • Sulfonic acid derivative
  • Sulfonic 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 Descriptors
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
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-0.5618
Blood Brain Barrier+0.625
Caco-2 permeable-0.6572
P-glycoprotein substrateNon-substrate0.8712
P-glycoprotein inhibitor INon-inhibitor0.9463
P-glycoprotein inhibitor IINon-inhibitor1.0
Renal organic cation transporterNon-inhibitor0.9651
CYP450 2C9 substrateNon-substrate0.8606
CYP450 2D6 substrateNon-substrate0.8202
CYP450 3A4 substrateNon-substrate0.687
CYP450 1A2 substrateNon-inhibitor0.8059
CYP450 2C9 substrateNon-inhibitor0.8328
CYP450 2D6 substrateNon-inhibitor0.9313
CYP450 2C19 substrateNon-inhibitor0.8213
CYP450 3A4 substrateNon-inhibitor0.9733
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9969
Ames testNon AMES toxic0.739
CarcinogenicityNon-carcinogens0.506
BiodegradationReady biodegradable0.8214
Rat acute toxicity1.6872 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9397
hERG inhibition (predictor II)Non-inhibitor0.9271
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility73.6 mg/mLALOGPS
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 Area117.69 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity30.44 m3·mol-1ChemAxon
Polarizability13.48 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. 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

2. 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

3. 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

4. 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

5. 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

6. 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

7. 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

8. 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

9. Cathepsin L1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Cathepsin L1 P07711 Details

10. Methylaspartate ammonia-lyase

Kind: protein

Organism: Clostridium tetanomorphum

Pharmacological action: unknown

Components

Name UniProt ID Details
Methylaspartate ammonia-lyase Q05514 Details

11. 1-cys peroxiredoxin

Kind: protein

Organism: Plasmodium falciparum (isolate 3D7)

Pharmacological action: unknown

Components

Name UniProt ID Details
1-cys peroxiredoxin Q5MYR6 Details

12. Peptide deformylase

Kind: protein

Organism: Thermus thermophilus

Pharmacological action: unknown

Components

Name UniProt ID Details
Peptide deformylase P43522 Details

13. 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

14. 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

15. 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
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:22