[3,5-Dibromo-4-(4-Hydroxy-3-Phenethylcarbamoyl-Phenoxy)-Phenyl]-Acetic Acid
Star0
Identification
- Generic Name
- [3,5-Dibromo-4-(4-Hydroxy-3-Phenethylcarbamoyl-Phenoxy)-Phenyl]-Acetic Acid
- DrugBank Accession Number
- DB02106
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 553.24
Monoisotopic: 550.994298145 - Chemical Formula
- C23H23Br2NO5
- 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 UThyroid hormone 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 bromodiphenyl ethers. These are compounds that contain two benzene groups linked to each other via an ether bond, and where at least one ring is substituted with a bromo group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Diphenylethers
- Direct Parent
- Bromodiphenyl ethers
- Alternative Parents
- Diarylethers / Phenoxy compounds / Phenol ethers / Bromobenzenes / 1-hydroxy-2-unsubstituted benzenoids / Aryl bromides / Carbonyl hydrates / Alkanolamines / Organobromides / Hydrocarbon derivatives show 1 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / Alkanolamine / Aromatic alcohol / Aromatic homomonocyclic compound / Aryl bromide / Aryl halide / Bromobenzene / Bromodiphenyl ether / Carbonyl hydrate / Diaryl ether show 12 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- KIRQJXNQGZAKGR-UHFFFAOYSA-N
- InChI
- InChI=1S/C23H23Br2NO5/c24-18-10-15(12-21(28)29)11-19(25)22(18)31-16-6-7-20(27)17(13-16)23(30)26-9-8-14-4-2-1-3-5-14/h1-7,10-11,13,21,23,26-30H,8-9,12H2
- IUPAC Name
- 2-[3,5-dibromo-4-(4-hydroxy-3-{hydroxy[(2-phenylethyl)amino]methyl}phenoxy)phenyl]ethane-1,1-diol
- SMILES
- OC(O)CC1=CC(Br)=C(OC2=CC(C(O)NCCC3=CC=CC=C3)=C(O)C=C2)C(Br)=C1
References
- General References
- Not Available
- External Links
- PDB Entries
- 1r6g
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 0.00816 mg/mL ALOGPS logP 3.82 ALOGPS logP 4.44 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 9.6 Chemaxon pKa (Strongest Basic) 8.54 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 102.18 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 125.88 m3·mol-1 Chemaxon Polarizability 49.22 Å3 Chemaxon Number of Rings 3 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 + 0.5648 Blood Brain Barrier + 0.8353 Caco-2 permeable - 0.556 P-glycoprotein substrate Non-substrate 0.5526 P-glycoprotein inhibitor I Non-inhibitor 0.7336 P-glycoprotein inhibitor II Non-inhibitor 0.8535 Renal organic cation transporter Non-inhibitor 0.7082 CYP450 2C9 substrate Non-substrate 0.7371 CYP450 2D6 substrate Non-substrate 0.7552 CYP450 3A4 substrate Non-substrate 0.5 CYP450 1A2 substrate Inhibitor 0.5553 CYP450 2C9 inhibitor Non-inhibitor 0.6737 CYP450 2D6 inhibitor Non-inhibitor 0.6375 CYP450 2C19 inhibitor Non-inhibitor 0.6423 CYP450 3A4 inhibitor Non-inhibitor 0.8501 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7162 Ames test Non AMES toxic 0.7695 Carcinogenicity Non-carcinogens 0.9322 Biodegradation Not ready biodegradable 0.761 Rat acute toxicity 2.4108 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9539 hERG inhibition (predictor II) Non-inhibitor 0.5975
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 202.43248 predictedDeepCCS 1.0 (2019) [M+H]+ 204.79048 predictedDeepCCS 1.0 (2019) [M+Na]+ 210.92126 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. DetailsThyroid hormone receptor beta
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Nuclear hormone receptor that can act as a repressor or activator of transcription. High affinity receptor for thyroid hormones, including triiodothyronine and thyroxine.
- Gene Name
- THRB
- Uniprot ID
- P10828
- Uniprot Name
- Thyroid hormone receptor beta
- Molecular Weight
- 52787.16 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52