Benzo[B]Thiophene-2-Boronic Acid
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Identification
- Generic Name
- Benzo[B]Thiophene-2-Boronic Acid
- DrugBank Accession Number
- DB04360
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 178.016
Monoisotopic: 178.025980624 - Chemical Formula
- C8H7BO2S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ABeta-lactamase inhibitorStaphylococcus aureus 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 1-benzothiophenes. These are aromatic heterocyclic compound containing the Benzo[b]thiophene ring system.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Benzothiophenes
- Sub Class
- 1-benzothiophenes
- Direct Parent
- 1-benzothiophenes
- Alternative Parents
- 2,3,5-trisubstituted thiophenes / Benzenoids / Heteroaromatic compounds / Boronic acids / Organic metalloid salts / Organoboron compounds / Organic oxygen compounds / Hydrocarbon derivatives
- Substituents
- 1-benzothiophene / 2,3,5-trisubstituted thiophene / Aromatic heteropolycyclic compound / Benzenoid / Boronic acid / Boronic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Organic metalloid salt / Organic oxygen compound
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- SME05QG1FJ
- CAS number
- Not Available
- InChI Key
- YNCYPMUJDDXIRH-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H7BO2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5,10-11H
- IUPAC Name
- (1-benzothiophen-2-yl)boronic acid
- SMILES
- OB(O)C1=CC2=C(S1)C=CC=C2
References
- General References
- Not Available
- External Links
- PubChem Compound
- 2359
- PubChem Substance
- 46506748
- ChemSpider
- 2269
- BindingDB
- 26139
- ChEMBL
- CHEMBL34964
- ZINC
- ZINC000169743221
- PDBe Ligand
- BZB
- PDB Entries
- 1c3b / 3ixb / 3ixg / 4bd0 / 4bd1 / 4c3q
Clinical Trials
- Clinical Trials
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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 0.194 mg/mL ALOGPS logP 1.84 ALOGPS logP 2.31 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 7.91 Chemaxon pKa (Strongest Basic) -5.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 40.46 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 43.1 m3·mol-1 Chemaxon Polarizability 18.43 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9312 Blood Brain Barrier + 0.928 Caco-2 permeable - 0.5337 P-glycoprotein substrate Non-substrate 0.7358 P-glycoprotein inhibitor I Non-inhibitor 0.9658 P-glycoprotein inhibitor II Non-inhibitor 0.9863 Renal organic cation transporter Non-inhibitor 0.8932 CYP450 2C9 substrate Non-substrate 0.6117 CYP450 2D6 substrate Non-substrate 0.8479 CYP450 3A4 substrate Non-substrate 0.7534 CYP450 1A2 substrate Non-inhibitor 0.5781 CYP450 2C9 inhibitor Non-inhibitor 0.7528 CYP450 2D6 inhibitor Non-inhibitor 0.8484 CYP450 2C19 inhibitor Non-inhibitor 0.7044 CYP450 3A4 inhibitor Non-inhibitor 0.8954 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6702 Ames test AMES toxic 0.5153 Carcinogenicity Non-carcinogens 0.7349 Biodegradation Not ready biodegradable 0.9639 Rat acute toxicity 2.5527 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9482 hERG inhibition (predictor II) Non-inhibitor 0.9101
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
- Staphylococcus aureus
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Not Available
- Specific Function
- beta-lactamase activity
- Gene Name
- blaZ
- Uniprot ID
- P00807
- Uniprot Name
- Beta-lactamase
- Molecular Weight
- 31348.98 Da
References
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
2. DetailsBeta-lactamase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Class C beta-lactamase which confers resistance to penicillins and cephalosporins (PubMed:12323371, PubMed:17956081, PubMed:33199391, PubMed:6998377). Has benzylpenicillin- and cephaloridine-hydrolyzing activity (PubMed:3264154, PubMed:3264155, PubMed:6998377). Has weak cefuroxime, cefotaxime, cefoxitin and oxacillin-hydrolyzing activities (PubMed:3264154, PubMed:3264155).
- Specific Function
- beta-lactamase activity
- Gene Name
- ampC
- Uniprot ID
- P00811
- Uniprot Name
- Beta-lactamase
- Molecular Weight
- 41555.3 Da
References
Drug created at June 13, 2005 13:24 / Updated at August 26, 2024 19:22