4-(2-{[4-{[3-(4-Chlorophenyl)Propyl]Sulfanyl}-6-(1-Piperazinyl)-1,3,5-Triazin-2-Yl]Amino}Ethyl)Phenol
Star0
Identification
- Generic Name
- 4-(2-{[4-{[3-(4-Chlorophenyl)Propyl]Sulfanyl}-6-(1-Piperazinyl)-1,3,5-Triazin-2-Yl]Amino}Ethyl)Phenol
- DrugBank Accession Number
- DB04020
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 485.045
Monoisotopic: 484.181207977 - Chemical Formula
- C24H29ClN6OS
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UEstrogen receptor beta Not Available Humans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This 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.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazinanes
- Sub Class
- Piperazines
- Direct Parent
- N-arylpiperazines
- Alternative Parents
- 1,3,5-triazine-2,4-diamines / Alkyl-2-thio-S-triazines / Dialkylarylamines / Secondary alkylarylamines / 1-hydroxy-2-unsubstituted benzenoids / Alkylarylthioethers / N-aliphatic s-triazines / Chlorobenzenes / Aryl chlorides / Heteroaromatic compounds show 7 more
- Substituents
- 1,3,5-triazine / 1-hydroxy-2-unsubstituted benzenoid / 2,4-diamine-s-triazine / Alkyl-2-thio-s-triazine / Alkylarylthioether / Amine / Amino-1,3,5-triazine / Aminotriazine / Aromatic heteromonocyclic compound / Aryl chloride show 27 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 9957008
- PubChem Substance
- 46505687
- ChemSpider
- 8132617
- BindingDB
- 50121626
- ChEMBL
- CHEMBL346455
- ZINC
- ZINC000001553578
- PDBe Ligand
- MON
- PDB Entries
- 1nde
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00471 mg/mL ALOGPS logP 4.83 ALOGPS logP 6.04 Chemaxon logS -5 ALOGPS pKa (Strongest Acidic) 10.26 Chemaxon pKa (Strongest Basic) 8.66 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 86.2 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 140.67 m3·mol-1 Chemaxon Polarizability 53.4 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - 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 inhibitor Non-inhibitor 0.5626 CYP450 2D6 inhibitor Non-inhibitor 0.6696 CYP450 2C19 inhibitor Non-inhibitor 0.6587 CYP450 3A4 inhibitor 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
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0000900000-cd5dc5d383bef696af45 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0000900000-ea34a6bf097d7c4892e3 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0000900000-6d1d4220b4111b0638c6 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-2529600000-3b4599cb3a2e2f5ab4f5 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00kr-1309700000-69f921388eb3e370e311 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03fs-8593400000-ec8498f53fc5858f3298 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 209.82127 predictedDeepCCS 1.0 (2019) [M+H]+ 212.17929 predictedDeepCCS 1.0 (2019) [M+Na]+ 219.25725 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
1. DetailsEstrogen receptor beta
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Nuclear hormone receptor. Binds estrogens with an affinity similar to that of ESR1, and activates expression of reporter genes containing estrogen response elements (ERE) in an estrogen-dependent m...
- Gene Name
- ESR2
- Uniprot ID
- Q92731
- Uniprot Name
- Estrogen receptor beta
- Molecular Weight
- 59215.765 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52