3-(3,5-Dibromo-4-Hydroxy-Benzoyl)-2-Ethyl-Benzofuran-6-Sulfonic Acid [4-(Thiazol-2-Ylsulfamoyl)-Phenyl]-Amide
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Identification
- Generic Name
- 3-(3,5-Dibromo-4-Hydroxy-Benzoyl)-2-Ethyl-Benzofuran-6-Sulfonic Acid [4-(Thiazol-2-Ylsulfamoyl)-Phenyl]-Amide
- DrugBank Accession Number
- DB03311
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 741.448
Monoisotopic: 738.875187341 - Chemical Formula
- C26H19Br2N3O7S3
- 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
- Sulfanilides / Benzenesulfonamides / Benzofurans / Benzenesulfonyl compounds / 3-aroylfurans / O-bromophenols / Benzoyl derivatives / Bromobenzenes / Organosulfonamides / Aryl bromides show 10 more
- Substituents
- 2-bromophenol / 2-halophenol / 3-aroylfuran / Aminosulfonyl compound / Aromatic heteropolycyclic compound / Aryl bromide / Aryl halide / Aryl-phenylketone / Azacycle / Azole show 27 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- organobromine compound, sulfonamide, 1-benzofurans, 1,3-thiazole (CHEBI:47419)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- SXKBTDJJEQQEGE-UHFFFAOYSA-N
- InChI
- InChI=1S/C26H19Br2N3O7S3/c1-2-21-23(24(32)14-11-19(27)25(33)20(28)12-14)18-8-7-17(13-22(18)38-21)41(36,37)30-15-3-5-16(6-4-15)40(34,35)31-26-29-9-10-39-26/h3-13,30,33H,2H2,1H3,(H,29,31)
- IUPAC Name
- 3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-N-{4-[(1,3-thiazol-2-yl)sulfamoyl]phenyl}-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)NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 448662
- PubChem Substance
- 46504995
- ChemSpider
- 395393
- BindingDB
- 50341989
- ChEMBL
- CHEMBL1232829
- ZINC
- ZINC000095544211
- PDBe Ligand
- FRJ
- PDB Entries
- 1t4j / 6b8z
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 0.00655 mg/mL ALOGPS logP 5.08 ALOGPS logP 5.87 Chemaxon logS -5 ALOGPS pKa (Strongest Acidic) 5.1 Chemaxon pKa (Strongest Basic) 0.59 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 155.67 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 160.72 m3·mol-1 Chemaxon Polarizability 63.82 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 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 + 0.9553 Blood Brain Barrier - 0.8367 Caco-2 permeable - 0.6099 P-glycoprotein substrate Non-substrate 0.7148 P-glycoprotein inhibitor I Non-inhibitor 0.8373 P-glycoprotein inhibitor II Non-inhibitor 0.9178 Renal organic cation transporter Non-inhibitor 0.9029 CYP450 2C9 substrate Non-substrate 0.7121 CYP450 2D6 substrate Non-substrate 0.8423 CYP450 3A4 substrate Non-substrate 0.6478 CYP450 1A2 substrate Non-inhibitor 0.5327 CYP450 2C9 inhibitor Inhibitor 0.6949 CYP450 2D6 inhibitor Non-inhibitor 0.8014 CYP450 2C19 inhibitor Non-inhibitor 0.5415 CYP450 3A4 inhibitor Non-inhibitor 0.6914 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9165 Ames test Non AMES toxic 0.7174 Carcinogenicity Non-carcinogens 0.5561 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.3772 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8791 hERG inhibition (predictor II) Non-inhibitor 0.7783
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 230.77547 predictedDeepCCS 1.0 (2019) [M+H]+ 232.60036 predictedDeepCCS 1.0 (2019) [M+Na]+ 238.20618 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