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Identification
Name4-(2-{[4-{[3-(4-Chlorophenyl)Propyl]Sulfanyl}-6-(1-Piperazinyl)-1,3,5-Triazin-2-Yl]Amino}Ethyl)Phenol
Accession NumberDB04020  (EXPT02212)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 485.045
Monoisotopic: 484.181207977
Chemical FormulaC24H29ClN6OS
InChI KeyInChIKey=AIBKIFHSQQYXLG-UHFFFAOYSA-N
InChI
InChI=1S/C24H29ClN6OS/c25-20-7-3-18(4-8-20)2-1-17-33-24-29-22(27-12-11-19-5-9-21(32)10-6-19)28-23(30-24)31-15-13-26-14-16-31/h3-10,26,32H,1-2,11-17H2,(H,27,28,29,30)
IUPAC Name
4-{2-[(4-{[3-(4-chlorophenyl)propyl]sulfanyl}-6-(piperazin-1-yl)-1,3,5-triazin-2-yl)amino]ethyl}phenol
SMILES
OC1=CC=C(CCNC2=NC(SCCCC3=CC=C(Cl)C=C3)=NC(=N2)N2CCNCC2)C=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassPhenethylamines
Direct parentPhenethylamines
Alternative parentsAminotriazines; Chlorobenzenes; Phenols and Derivatives; Piperazines; Aryl Chlorides; Diazinanes; Tertiary Amines; Thioethers; Dialkylamines; Enols; Polyamines; Organochlorides
Substituentsamino-1,3,5-triazine; chlorobenzene; phenol derivative; aryl halide; piperazine; triazine; 1,4-diazinane; aryl chloride; tertiary amine; secondary amine; polyamine; thioether; secondary aliphatic amine; enol; organochloride; organohalogen; organonitrogen compound; amine
Classification descriptionThis compound belongs to the phenethylamines. These are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine.
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 + 0.924
Blood Brain Barrier + 0.6337
Caco-2 permeable - 0.5917
P-glycoprotein substrate Substrate 0.6831
P-glycoprotein inhibitor I Non-inhibitor 0.652
P-glycoprotein inhibitor II Inhibitor 0.7543
Renal organic cation transporter Inhibitor 0.6421
CYP450 2C9 substrate Non-substrate 0.8107
CYP450 2D6 substrate Non-substrate 0.718
CYP450 3A4 substrate Non-substrate 0.6358
CYP450 1A2 substrate Inhibitor 0.8108
CYP450 2C9 substrate Non-inhibitor 0.5626
CYP450 2D6 substrate Non-inhibitor 0.6696
CYP450 2C19 substrate Non-inhibitor 0.6587
CYP450 3A4 substrate Inhibitor 0.633
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8683
Ames test Non AMES toxic 0.6268
Carcinogenicity Non-carcinogens 0.8425
Biodegradation Not ready biodegradable 1.0
Rat acute toxicity 2.5129 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Strong inhibitor 0.6821
hERG inhibition (predictor II) Inhibitor 0.724
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility4.71e-03 g/lALOGPS
logP4.83ALOGPS
logP6.04ChemAxon
logS-5ALOGPS
pKa (strongest acidic)10.26ChemAxon
pKa (strongest basic)8.66ChemAxon
physiological charge1ChemAxon
hydrogen acceptor count7ChemAxon
hydrogen donor count3ChemAxon
polar surface area86.2ChemAxon
rotatable bond count10ChemAxon
refractivity140.67ChemAxon
polarizability53.4ChemAxon
number of rings4ChemAxon
bioavailability1ChemAxon
rule of fiveNoChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleYesChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound9957008
PubChem Substance46505687
HETMON
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Estrogen receptor beta

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Estrogen receptor beta Q92731 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

Comments
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:23