4-(dihydroxyboranyl)-2-({[4-(phenylsulfonyl)thiophen-2-yl]sulfonyl}amino)benzoic acid
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Identification
- Generic Name
- 4-(dihydroxyboranyl)-2-({[4-(phenylsulfonyl)thiophen-2-yl]sulfonyl}amino)benzoic acid
- DrugBank Accession Number
- DB07541
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 467.301
Monoisotopic: 466.997458965 - Chemical Formula
- C17H14BNO8S3
- 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 / Benzoic acids / Benzoyl derivatives / Organosulfonamides / Vinylogous amides / Thiophenes / Sulfones / Aminosulfonyl compounds / Heteroaromatic compounds / Boronic acids show 9 more
- Substituents
- Aminosulfonyl compound / Aromatic heteromonocyclic compound / Benzenesulfonyl group / Benzoic acid / Benzoic acid or derivatives / Benzoyl / Boronic acid / Boronic acid derivative / Carboxylic acid / Carboxylic acid derivative show 22 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
- JJPKFZAOXOEFHQ-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H14BNO8S3/c20-17(21)14-7-6-11(18(22)23)8-15(14)19-30(26,27)16-9-13(10-28-16)29(24,25)12-4-2-1-3-5-12/h1-10,19,22-23H,(H,20,21)
- IUPAC Name
- 2-[4-(benzenesulfonyl)thiophene-2-sulfonamido]-4-(dihydroxyboranyl)benzoic acid
- SMILES
- OB(O)C1=CC(NS(=O)(=O)C2=CC(=CS2)S(=O)(=O)C2=CC=CC=C2)=C(C=C1)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 46890069
- PubChem Substance
- 99444012
- ChemSpider
- 24673743
- ChEMBL
- CHEMBL1084081
- ZINC
- ZINC000169748499
- PDBe Ligand
- C9P
- PDB Entries
- 3bm6
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 0.0112 mg/mL ALOGPS logP 1.84 ALOGPS logP 2.14 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 3.55 Chemaxon pKa (Strongest Basic) -5.5 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 158.07 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 104.49 m3·mol-1 Chemaxon Polarizability 44.46 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 Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.7117 Blood Brain Barrier - 0.5813 Caco-2 permeable - 0.6127 P-glycoprotein substrate Non-substrate 0.8534 P-glycoprotein inhibitor I Non-inhibitor 0.9122 P-glycoprotein inhibitor II Non-inhibitor 0.757 Renal organic cation transporter Non-inhibitor 0.9129 CYP450 2C9 substrate Substrate 0.5756 CYP450 2D6 substrate Non-substrate 0.8416 CYP450 3A4 substrate Non-substrate 0.7562 CYP450 1A2 substrate Non-inhibitor 0.7856 CYP450 2C9 inhibitor Non-inhibitor 0.7185 CYP450 2D6 inhibitor Non-inhibitor 0.9201 CYP450 2C19 inhibitor Non-inhibitor 0.7432 CYP450 3A4 inhibitor Non-inhibitor 0.7247 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8466 Ames test Non AMES toxic 0.7731 Carcinogenicity Non-carcinogens 0.7429 Biodegradation Not ready biodegradable 0.9694 Rat acute toxicity 2.1596 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9858 hERG inhibition (predictor II) Non-inhibitor 0.847
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
- 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 September 15, 2010 21:23 / Updated at June 12, 2020 16:52