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Identification
Name(S)-Wiskostatin
Accession NumberDB01731  (EXPT03245)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 426.146
Monoisotopic: 423.978588502
Chemical FormulaC17H18Br2N2O
InChI KeyInChIKey=XUBJEDZHBUPBKL-ZDUSSCGKSA-N
InChI
InChI=1S/C17H18Br2N2O/c1-20(2)9-13(22)10-21-16-5-3-11(18)7-14(16)15-8-12(19)4-6-17(15)21/h3-8,13,22H,9-10H2,1-2H3/t13-/m0/s1
IUPAC Name
(2S)-1-(3,6-dibromo-9H-carbazol-9-yl)-3-(dimethylamino)propan-2-ol
SMILES
[H][C@](O)(CN(C)C)CN1C2=CC=C(Br)C=C2C2=C1C=CC(Br)=C2
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassIndoles and Derivatives
SubclassCarbazoles
Direct parentCarbazoles
Alternative parentsIndoles; Bromobenzenes; Aryl Bromides; N-substituted Pyrroles; Tertiary Amines; Secondary Alcohols; Polyamines; Organobromides
Substituentsindole; bromobenzene; aryl bromide; aryl halide; benzene; substituted pyrrole; n-substituted pyrrole; pyrrole; secondary alcohol; tertiary amine; polyamine; amine; organohalogen; organobromide; alcohol; organonitrogen compound
Classification descriptionThis compound belongs to the carbazoles. These are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.
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 + 0.9974
Blood Brain Barrier + 0.953
Caco-2 permeable + 0.6093
P-glycoprotein substrate Substrate 0.5866
P-glycoprotein inhibitor I Non-inhibitor 0.7829
P-glycoprotein inhibitor II Inhibitor 0.8777
Renal organic cation transporter Non-inhibitor 0.5071
CYP450 2C9 substrate Non-substrate 0.8086
CYP450 2D6 substrate Non-substrate 0.6726
CYP450 3A4 substrate Substrate 0.6177
CYP450 1A2 substrate Inhibitor 0.5801
CYP450 2C9 substrate Non-inhibitor 0.5694
CYP450 2D6 substrate Inhibitor 0.7966
CYP450 2C19 substrate Inhibitor 0.5473
CYP450 3A4 substrate Inhibitor 0.7933
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7727
Ames test Non AMES toxic 0.6672
Carcinogenicity Non-carcinogens 0.8513
Biodegradation Not ready biodegradable 0.9966
Rat acute toxicity 2.7914 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9108
hERG inhibition (predictor II) Inhibitor 0.7007
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.62e-02 g/lALOGPS
logP4.17ALOGPS
logP4.24ChemAxon
logS-4.4ALOGPS
pKa (strongest acidic)14.43ChemAxon
pKa (strongest basic)9.09ChemAxon
physiological charge1ChemAxon
hydrogen acceptor count2ChemAxon
hydrogen donor count1ChemAxon
polar surface area28.4ChemAxon
rotatable bond count4ChemAxon
refractivity97.6ChemAxon
polarizability38.44ChemAxon
number of rings3ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleYesChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound448668
PubChem Substance46504790
ChemSpider395396
HETWSK
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Wiskott-Aldrich syndrome protein

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Wiskott-Aldrich syndrome protein P42768 Details

References:

  1. 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

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