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Identification
NameS-Selanyl Cysteine
Accession NumberDB03049  (EXPT01043)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 200.12
Monoisotopic: 200.936270991
Chemical FormulaC3H7NO2SSe
InChI KeyKRUPEGHZMWTFPP-REOHCLBHSA-N
InChI
InChI=1S/C3H7NO2SSe/c4-2(1-7-8)3(5)6/h2,8H,1,4H2,(H,5,6)/t2-/m0/s1
IUPAC Name
(2R)-2-amino-3-(selanylsulfanyl)propanoic acid
SMILES
N[C@@H](CS[SeH])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 + 0.9052
Blood Brain Barrier + 0.7304
Caco-2 permeable - 0.6714
P-glycoprotein substrate Non-substrate 0.8206
P-glycoprotein inhibitor I Non-inhibitor 0.9802
P-glycoprotein inhibitor II Non-inhibitor 1.0
Renal organic cation transporter Non-inhibitor 0.9454
CYP450 2C9 substrate Non-substrate 0.874
CYP450 2D6 substrate Non-substrate 0.8209
CYP450 3A4 substrate Non-substrate 0.7867
CYP450 1A2 substrate Non-inhibitor 0.8772
CYP450 2C9 substrate Non-inhibitor 0.9171
CYP450 2D6 substrate Non-inhibitor 0.9347
CYP450 2C19 substrate Non-inhibitor 0.9319
CYP450 3A4 substrate Non-inhibitor 0.8276
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9806
Ames test AMES toxic 0.76
Carcinogenicity Non-carcinogens 0.7382
Biodegradation Not ready biodegradable 0.5263
Rat acute toxicity 2.0546 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9797
hERG inhibition (predictor II) Non-inhibitor 0.9622
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility57.5ALOGPS
logP-2.9ALOGPS
logP-3.7ChemAxon
logS-0.54ALOGPS
pKa (Strongest Acidic)1.17ChemAxon
pKa (Strongest Basic)9.05ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity41.35 m3·mol-1ChemAxon
Polarizability14 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 Compound46936565
PubChem Substance46506767
HETCSZ
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Cysteine desulfurase

Kind: protein

Organism: Escherichia coli (strain K12)

Pharmacological action: unknown

Components

Name UniProt ID Details
Cysteine desulfurase P77444 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 17:19