3-(3,5-Dibromo-4-Hydroxy-Benzoyl)-2-Ethyl-Benzofuran-6-Sulfonic Acid Dimethylamide
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Identification
- Generic Name
- 3-(3,5-Dibromo-4-Hydroxy-Benzoyl)-2-Ethyl-Benzofuran-6-Sulfonic Acid Dimethylamide
- DrugBank Accession Number
- DB04142
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 531.215
Monoisotopic: 528.919418643 - Chemical Formula
- C19H17Br2NO5S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UTyrosine-protein phosphatase non-receptor type 1 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 aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbonyl compounds
- Direct Parent
- Aryl-phenylketones
- Alternative Parents
- Benzofurans / O-bromophenols / Benzoyl derivatives / 3-aroylfurans / Bromobenzenes / Organosulfonamides / Aryl bromides / Heteroaromatic compounds / Aminosulfonyl compounds / Oxacyclic compounds show 5 more
- Substituents
- 2-bromophenol / 2-halophenol / 3-aroylfuran / Aminosulfonyl compound / Aromatic heteropolycyclic compound / Aryl bromide / Aryl halide / Aryl-phenylketone / Benzenoid / Benzofuran show 21 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- organobromine compound, sulfonamide, 1-benzofurans (CHEBI:47229)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- FEYGJZKVMASWJB-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H17Br2NO5S/c1-4-15-17(18(23)10-7-13(20)19(24)14(21)8-10)12-6-5-11(9-16(12)27-15)28(25,26)22(2)3/h5-9,24H,4H2,1-3H3
- IUPAC Name
- 3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-N,N-dimethyl-1-benzofuran-6-sulfonamide
- SMILES
- CCC1=C(C(=O)C2=CC(Br)=C(O)C(Br)=C2)C2=C(O1)C=C(C=C2)S(=O)(=O)N(C)C
References
- General References
- Not Available
- External Links
- PubChem Compound
- 448660
- PubChem Substance
- 46505818
- ChemSpider
- 395391
- ZINC
- ZINC000014881085
- PDBe Ligand
- BB3
- PDB Entries
- 1t48
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 0.0129 mg/mL ALOGPS logP 4.45 ALOGPS logP 4.6 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 5.11 Chemaxon pKa (Strongest Basic) -3.1 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 87.82 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 114.33 m3·mol-1 Chemaxon Polarizability 46.4 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 No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.6195 Caco-2 permeable - 0.5583 P-glycoprotein substrate Non-substrate 0.6711 P-glycoprotein inhibitor I Non-inhibitor 0.5946 P-glycoprotein inhibitor II Non-inhibitor 0.7915 Renal organic cation transporter Non-inhibitor 0.8687 CYP450 2C9 substrate Non-substrate 0.5955 CYP450 2D6 substrate Non-substrate 0.8065 CYP450 3A4 substrate Substrate 0.5271 CYP450 1A2 substrate Inhibitor 0.5939 CYP450 2C9 inhibitor Inhibitor 0.6173 CYP450 2D6 inhibitor Non-inhibitor 0.8769 CYP450 2C19 inhibitor Inhibitor 0.5698 CYP450 3A4 inhibitor Non-inhibitor 0.6204 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8513 Ames test Non AMES toxic 0.6012 Carcinogenicity Non-carcinogens 0.5654 Biodegradation Not ready biodegradable 0.9968 Rat acute toxicity 2.8055 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9155 hERG inhibition (predictor II) Non-inhibitor 0.6694
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 195.77525 predictedDeepCCS 1.0 (2019) [M+H]+ 198.17082 predictedDeepCCS 1.0 (2019) [M+Na]+ 204.08336 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Tyrosine-protein phosphatase which acts as a regulator of endoplasmic reticulum unfolded protein response. Mediates dephosphorylation of EIF2AK3/PERK; inactivating the protein kinase activity of EI...
- Gene Name
- PTPN1
- Uniprot ID
- P18031
- Uniprot Name
- Tyrosine-protein phosphatase non-receptor type 1
- Molecular Weight
- 49966.44 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52