3-(3,5-Dibromo-4-Hydroxy-Benzoyl)-2-Ethyl-Benzofuran-6-Sulfonic Acid Dimethylamide

Identification

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Name
3-(3,5-Dibromo-4-Hydroxy-Benzoyl)-2-Ethyl-Benzofuran-6-Sulfonic Acid Dimethylamide
Accession Number
DB04142  (EXPT00631)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 531.215
Monoisotopic: 528.919418643
Chemical Formula
C19H17Br2NO5S
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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UTyrosine-protein phosphatase non-receptor type 1Not AvailableHumans
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
448660
PubChem Substance
46505818
ChemSpider
395391
HET
BB3
PDB Entries
1t48

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility0.0129 mg/mLALOGPS
logP4.45ALOGPS
logP4.6ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)5.11ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area87.82 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity114.33 m3·mol-1ChemAxon
Polarizability46.39 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.6195
Caco-2 permeable-0.5583
P-glycoprotein substrateNon-substrate0.6711
P-glycoprotein inhibitor INon-inhibitor0.5946
P-glycoprotein inhibitor IINon-inhibitor0.7915
Renal organic cation transporterNon-inhibitor0.8687
CYP450 2C9 substrateNon-substrate0.5955
CYP450 2D6 substrateNon-substrate0.8065
CYP450 3A4 substrateSubstrate0.5271
CYP450 1A2 substrateInhibitor0.5939
CYP450 2C9 inhibitorInhibitor0.6173
CYP450 2D6 inhibitorNon-inhibitor0.8769
CYP450 2C19 inhibitorInhibitor0.5698
CYP450 3A4 inhibitorNon-inhibitor0.6204
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8513
Ames testNon AMES toxic0.6012
CarcinogenicityNon-carcinogens0.5654
BiodegradationNot ready biodegradable0.9968
Rat acute toxicity2.8055 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9155
hERG inhibition (predictor II)Non-inhibitor0.6694
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Aryl-phenylketone / Benzofuran / Benzoyl / 2-halophenol / 2-bromophenol / 3-aroylfuran / Bromobenzene / Halobenzene / Phenol / Aryl bromide
show 21 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
organobromine compound, sulfonamide, 1-benzofurans (CHEBI:47229)

Targets

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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. 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. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on June 04, 2019 06:01