1(R)-1-Acetamido-2-(3-Carboxyphenyl)Ethyl Boronic Acid
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Identification
- Generic Name
- 1(R)-1-Acetamido-2-(3-Carboxyphenyl)Ethyl Boronic Acid
- DrugBank Accession Number
- DB02614
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 251.044
Monoisotopic: 251.096503029 - Chemical Formula
- C11H14BNO5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UBeta-lactamase TEM Not Available Escherichia coli UBeta-lactamase TEM Not Available Salmonella typhi - 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 benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoic acids and derivatives
- Direct Parent
- Benzoic acids
- Alternative Parents
- Benzoyl derivatives / Acetamides / Secondary carboxylic acid amides / Boronic acids / Organic metalloid salts / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organonitrogen compounds / Organic oxides show 3 more
- Substituents
- Acetamide / Alkylborane / Aromatic homomonocyclic compound / Benzoic acid / Benzoyl / Boronic acid / Boronic acid derivative / Carbonyl group / Carboxamide group / Carboxylic acid show 14 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- OBZSRKUYUGJGIM-JTQLQIEISA-N
- InChI
- InChI=1S/C11H14BNO5/c1-7(14)13-10(12(17)18)6-8-3-2-4-9(5-8)11(15)16/h2-5,10,17-18H,6H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1
- IUPAC Name
- 3-[(2R)-2-(dihydroxyboranyl)-2-acetamidoethyl]benzoic acid
- SMILES
- [H][C@@](CC1=CC=CC(=C1)C(O)=O)(NC(C)=O)B(O)O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5287795
- PubChem Substance
- 46505534
- ChemSpider
- 4450093
- ZINC
- ZINC000169748475
- PDBe Ligand
- BJI
- PDB Entries
- 1erm
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 0.491 mg/mL ALOGPS logP 0.02 ALOGPS logP 0.88 Chemaxon logS -2.7 ALOGPS pKa (Strongest Acidic) 4.04 Chemaxon pKa (Strongest Basic) -1.6 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 106.86 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 59.67 m3·mol-1 Chemaxon Polarizability 25.27 Å3 Chemaxon Number of Rings 1 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 - 0.6276 Blood Brain Barrier + 0.8904 Caco-2 permeable - 0.7048 P-glycoprotein substrate Non-substrate 0.6793 P-glycoprotein inhibitor I Non-inhibitor 0.9798 P-glycoprotein inhibitor II Non-inhibitor 0.9964 Renal organic cation transporter Non-inhibitor 0.961 CYP450 2C9 substrate Non-substrate 0.6488 CYP450 2D6 substrate Non-substrate 0.7847 CYP450 3A4 substrate Non-substrate 0.6477 CYP450 1A2 substrate Non-inhibitor 0.8284 CYP450 2C9 inhibitor Non-inhibitor 0.919 CYP450 2D6 inhibitor Non-inhibitor 0.9504 CYP450 2C19 inhibitor Non-inhibitor 0.9359 CYP450 3A4 inhibitor Non-inhibitor 0.926 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9894 Ames test Non AMES toxic 0.7549 Carcinogenicity Non-carcinogens 0.8581 Biodegradation Not ready biodegradable 0.5101 Rat acute toxicity 1.8845 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9877 hERG inhibition (predictor II) Non-inhibitor 0.9618
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Targets
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1. DetailsBeta-lactamase TEM
- Kind
- Protein
- Organism
- Escherichia coli
- Pharmacological action
- Unknown
- General Function
- TEM-type are the most prevalent beta-lactamases in enterobacteria; they hydrolyze the beta-lactam bond in susceptible beta-lactam antibiotics, thus conferring resistance to penicillins and cephalosporins. TEM-3 and TEM-4 are capable of hydrolyzing cefotaxime and ceftazidime. TEM-5 is capable of hydrolyzing ceftazidime. TEM-6 is capable of hydrolyzing ceftazidime and aztreonam. TEM-8/CAZ-2, TEM-16/CAZ-7 and TEM-24/CAZ-6 are markedly active against ceftazidime. IRT-4 shows resistance to beta-lactamase inhibitors.
- Specific Function
- Beta-lactamase activity
- Gene Name
- bla
- Uniprot ID
- P62593
- Uniprot Name
- Beta-lactamase TEM
- Molecular Weight
- 31514.865 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]
2. DetailsBeta-lactamase TEM
- Kind
- Protein
- Organism
- Salmonella typhi
- Pharmacological action
- Unknown
- General Function
- Beta-lactamase activity
- Specific Function
- TEM-type are the most prevalent beta-lactamases in enterobacteria; they hydrolyze the beta-lactam bond in susceptible beta-lactam antibiotics, thus conferring resistance to penicillins and cephalos...
- Gene Name
- bla
- Uniprot ID
- P62594
- Uniprot Name
- Beta-lactamase TEM
- Molecular Weight
- 31514.865 Da
References
Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:44