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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
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: 485.045
Monoisotopic: 484.181207977
Chemical FormulaC24H29ClN6OS
InChI KeyAIBKIFHSQQYXLG-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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazinanes
Sub ClassPiperazines
Direct ParentN-arylpiperazines
Alternative Parents
Substituents
  • N-arylpiperazine
  • Phenethylamine
  • Dialkylarylamine
  • N-aliphatic s-triazine
  • Alkylarylthioether
  • Secondary aliphatic/aromatic amine
  • Phenol
  • Halobenzene
  • Chlorobenzene
  • Amino-1,3,5-triazine
  • 1,3,5-triazine
  • Benzenoid
  • Triazine
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl chloride
  • Heteroaromatic compound
  • Tertiary amine
  • Azacycle
  • Sulfenyl compound
  • Thioether
  • Secondary amine
  • Secondary aliphatic amine
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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+0.924
Blood Brain Barrier+0.6337
Caco-2 permeable-0.5917
P-glycoprotein substrateSubstrate0.6831
P-glycoprotein inhibitor INon-inhibitor0.652
P-glycoprotein inhibitor IIInhibitor0.7543
Renal organic cation transporterInhibitor0.6421
CYP450 2C9 substrateNon-substrate0.8107
CYP450 2D6 substrateNon-substrate0.718
CYP450 3A4 substrateNon-substrate0.6358
CYP450 1A2 substrateInhibitor0.8108
CYP450 2C9 substrateNon-inhibitor0.5626
CYP450 2D6 substrateNon-inhibitor0.6696
CYP450 2C19 substrateNon-inhibitor0.6587
CYP450 3A4 substrateInhibitor0.633
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8683
Ames testNon AMES toxic0.6268
CarcinogenicityNon-carcinogens0.8425
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5129 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.6821
hERG inhibition (predictor II)Inhibitor0.724
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00471 mg/mLALOGPS
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 Area86.2 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity140.67 m3·mol-1ChemAxon
Polarizability53.4 Å3ChemAxon
Number of Rings4ChemAxon
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. 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

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