3-(4-Benzenesulfonyl-Thiophene-2-Sulfonylamino)-Phenylboronic Acid
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Identification
- Generic Name
- 3-(4-Benzenesulfonyl-Thiophene-2-Sulfonylamino)-Phenylboronic Acid
- DrugBank Accession Number
- DB02858
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 423.291
Monoisotopic: 423.007629721 - Chemical Formula
- C16H14BNO6S3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UBeta-lactamase Not Available Escherichia coli (strain K12) - 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 sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Sulfanilides
- Direct Parent
- Sulfanilides
- Alternative Parents
- Benzenesulfonyl compounds / Organosulfonamides / Thiophenes / Sulfones / Heteroaromatic compounds / Aminosulfonyl compounds / Boronic acids / Organic metalloid salts / Organopnictogen compounds / Organonitrogen compounds show 3 more
- Substituents
- Aminosulfonyl compound / Aromatic heteromonocyclic compound / Benzenesulfonyl group / Boronic acid / Boronic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Organic metalloid salt / Organic nitrogen compound / Organic oxide show 14 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- YZOKHYPIQNIFRQ-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H14BNO6S3/c19-17(20)12-5-4-6-13(9-12)18-27(23,24)16-10-15(11-25-16)26(21,22)14-7-2-1-3-8-14/h1-11,18-20H
- IUPAC Name
- {3-[4-(benzenesulfonyl)thiophene-2-sulfonamido]phenyl}boronic acid
- SMILES
- OB(O)C1=CC(NS(=O)(=O)C2=CC(=CS2)S(=O)(=O)C2=CC=CC=C2)=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 1475
- PubChem Substance
- 46507812
- ChemSpider
- 1431
- BindingDB
- 50115616
- ChEMBL
- CHEMBL113381
- ZINC
- ZINC000169748478
- PDBe Ligand
- ETP
- PDB Entries
- 1ga9
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 0.014 mg/mL ALOGPS logP 1.93 ALOGPS logP 2.62 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 6.11 Chemaxon pKa (Strongest Basic) -5.4 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 120.77 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 97.23 m3·mol-1 Chemaxon Polarizability 39.64 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8439 Blood Brain Barrier + 0.8641 Caco-2 permeable - 0.5611 P-glycoprotein substrate Non-substrate 0.8304 P-glycoprotein inhibitor I Non-inhibitor 0.9212 P-glycoprotein inhibitor II Non-inhibitor 0.6742 Renal organic cation transporter Non-inhibitor 0.8748 CYP450 2C9 substrate Non-substrate 0.5085 CYP450 2D6 substrate Non-substrate 0.8339 CYP450 3A4 substrate Non-substrate 0.7275 CYP450 1A2 substrate Inhibitor 0.512 CYP450 2C9 inhibitor Non-inhibitor 0.598 CYP450 2D6 inhibitor Non-inhibitor 0.8656 CYP450 2C19 inhibitor Non-inhibitor 0.5 CYP450 3A4 inhibitor Non-inhibitor 0.8401 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.563 Ames test Non AMES toxic 0.8245 Carcinogenicity Non-carcinogens 0.7392 Biodegradation Not ready biodegradable 0.9926 Rat acute toxicity 2.0770 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9647 hERG inhibition (predictor II) Non-inhibitor 0.8625
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Targets
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1. DetailsBeta-lactamase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Beta-lactamase activity
- Specific Function
- This protein is a serine beta-lactamase with a substrate specificity for cephalosporins.
- Gene Name
- ampC
- Uniprot ID
- P00811
- Uniprot Name
- Beta-lactamase
- Molecular Weight
- 41555.3 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