4,4'-Biphenyldiboronic Acid
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Identification
- Generic Name
- 4,4'-Biphenyldiboronic Acid
- DrugBank Accession Number
- DB02627
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 241.843
Monoisotopic: 242.092169804 - Chemical Formula
- C12H12B2O4
- 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 biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Biphenyls and derivatives
- Direct Parent
- Biphenyls and derivatives
- Alternative Parents
- Boronic acids / Organic metalloid salts / Organoboron compounds / Organic oxygen compounds / Hydrocarbon derivatives
- Substituents
- Aromatic homomonocyclic compound / Biphenyl / Boronic acid / Boronic acid derivative / Hydrocarbon derivative / Organic metalloid salt / Organic oxygen compound / Organic salt / Organoboron compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- OS4M710QCG
- CAS number
- Not Available
- InChI Key
- SLHKDOGTVUCXKX-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H12B2O4/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18/h1-8,15-18H
- IUPAC Name
- [4'-(dihydroxyboranyl)-[1,1'-biphenyl]-4-yl]boronic acid
- SMILES
- OB(O)C1=CC=C(C=C1)C1=CC=C(C=C1)B(O)O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 2734608
- PubChem Substance
- 46508163
- ChemSpider
- 2016354
- BindingDB
- 50067910
- ChEMBL
- CHEMBL109227
- ZINC
- ZINC000169747015
- PDBe Ligand
- BDB
- PDB Entries
- 1ke3
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 0.0418 mg/mL ALOGPS logP 1.6 ALOGPS logP 2.92 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 8.44 Chemaxon pKa (Strongest Basic) -5.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 80.92 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 60.29 m3·mol-1 Chemaxon Polarizability 26.86 Å3 Chemaxon Number of Rings 2 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 + 0.8552 Blood Brain Barrier + 0.8522 Caco-2 permeable + 0.5299 P-glycoprotein substrate Non-substrate 0.7467 P-glycoprotein inhibitor I Non-inhibitor 0.9553 P-glycoprotein inhibitor II Non-inhibitor 0.9885 Renal organic cation transporter Non-inhibitor 0.8969 CYP450 2C9 substrate Non-substrate 0.6872 CYP450 2D6 substrate Non-substrate 0.8712 CYP450 3A4 substrate Non-substrate 0.7259 CYP450 1A2 substrate Non-inhibitor 0.7613 CYP450 2C9 inhibitor Non-inhibitor 0.7378 CYP450 2D6 inhibitor Non-inhibitor 0.9394 CYP450 2C19 inhibitor Non-inhibitor 0.8499 CYP450 3A4 inhibitor Non-inhibitor 0.8993 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6626 Ames test Non AMES toxic 0.7805 Carcinogenicity Carcinogens 0.5 Biodegradation Not ready biodegradable 0.9639 Rat acute toxicity 1.9592 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9556 hERG inhibition (predictor II) Non-inhibitor 0.897
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 August 01, 2020 13:44