KB-141
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Identification
- Generic Name
- KB-141
- DrugBank Accession Number
- DB03176
- Background
An anticholesteremic agent.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 355.213
Monoisotopic: 354.042564414 - Chemical Formula
- C17H16Cl2O4
- Synonyms
- 3,5-dichloro-4-(4-hydroxy-3-isopropylphenoxy)phenylacetic acid
- External IDs
- IH-5
- KB 141
- KB-141
- KB141
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UThyroid hormone receptor alpha Not Available Humans 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Diphenylethers
- Direct Parent
- Diphenylethers
- Alternative Parents
- Diarylethers / Phenylpropanes / Cumenes / Phenoxy compounds / Phenol ethers / Dichlorobenzenes / 1-hydroxy-2-unsubstituted benzenoids / Aryl chlorides / Monocarboxylic acids and derivatives / Carboxylic acids show 4 more
- Substituents
- 1,3-dichlorobenzene / 1-hydroxy-2-unsubstituted benzenoid / Aromatic homomonocyclic compound / Aryl chloride / Aryl halide / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Chlorobenzene / Cumene show 15 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- M5P363AFVC
- CAS number
- 219691-94-8
- InChI Key
- OZYQIQVPUZANTM-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H16Cl2O4/c1-9(2)12-8-11(3-4-15(12)20)23-17-13(18)5-10(6-14(17)19)7-16(21)22/h3-6,8-9,20H,7H2,1-2H3,(H,21,22)
- IUPAC Name
- 2-{3,5-dichloro-4-[4-hydroxy-3-(propan-2-yl)phenoxy]phenyl}acetic acid
- SMILES
- CC(C)C1=CC(OC2=C(Cl)C=C(CC(O)=O)C=C2Cl)=CC=C1O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 9863447
- PubChem Substance
- 46506815
- ChemSpider
- 8039143
- BindingDB
- 18869
- ChEMBL
- CHEMBL41036
- ZINC
- ZINC000003816405
- Guide to Pharmacology
- GtP Drug Page
- PDBe Ligand
- IH5
- PDB Entries
- 1nav / 1nax
Clinical Trials
- Clinical Trials
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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 0.00319 mg/mL ALOGPS logP 4.88 ALOGPS logP 5.26 Chemaxon logS -5 ALOGPS pKa (Strongest Acidic) 3.27 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 66.76 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 89.39 m3·mol-1 Chemaxon Polarizability 34.26 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9553 Blood Brain Barrier + 0.7274 Caco-2 permeable + 0.677 P-glycoprotein substrate Substrate 0.5234 P-glycoprotein inhibitor I Non-inhibitor 0.872 P-glycoprotein inhibitor II Non-inhibitor 0.9431 Renal organic cation transporter Non-inhibitor 0.9081 CYP450 2C9 substrate Non-substrate 0.7497 CYP450 2D6 substrate Non-substrate 0.8995 CYP450 3A4 substrate Substrate 0.5299 CYP450 1A2 substrate Non-inhibitor 0.5406 CYP450 2C9 inhibitor Inhibitor 0.7516 CYP450 2D6 inhibitor Non-inhibitor 0.8876 CYP450 2C19 inhibitor Non-inhibitor 0.6223 CYP450 3A4 inhibitor Non-inhibitor 0.8075 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5563 Ames test Non AMES toxic 0.9263 Carcinogenicity Non-carcinogens 0.7812 Biodegradation Not ready biodegradable 0.9837 Rat acute toxicity 3.5081 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9554 hERG inhibition (predictor II) Non-inhibitor 0.8738
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-000b-1933000000-0a29fc59bf22c6ce70f9 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4r-0209000000-b59259ef0b182f57c0ea Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0009000000-f100c9e2c0cfb7d9be01 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-052r-0009000000-00b189e02c09c41b58d7 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9012000000-0ef66ef16248f5094d8a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9133000000-e3bf19e50ee9901990f3 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-014r-0964000000-839de57690f0a2e9c29d 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]- 167.54521 predictedDeepCCS 1.0 (2019) [M+H]+ 169.90321 predictedDeepCCS 1.0 (2019) [M+Na]+ 177.44868 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsThyroid hormone receptor alpha
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Nuclear hormone receptor that can act as a repressor or activator of transcription. High affinity receptor for thyroid hormones, including triiodothyronine and thyroxine
- Specific Function
- chromatin DNA binding
- Gene Name
- THRA
- Uniprot ID
- P10827
- Uniprot Name
- Thyroid hormone receptor alpha
- Molecular Weight
- 54815.055 Da
References
- 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. [Article]
2. DetailsThyroid hormone receptor beta
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Nuclear hormone receptor that can act as a repressor or activator of transcription. High affinity receptor for thyroid hormones, including triiodothyronine and thyroxine
- Specific Function
- chromatin DNA binding
- Gene Name
- THRB
- Uniprot ID
- P10828
- Uniprot Name
- Thyroid hormone receptor beta
- Molecular Weight
- 52787.16 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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. [Article]
- 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. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52