N-2-Thiophen-2-Yl-Acetamide Boronic Acid
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Identification
- Generic Name
- N-2-Thiophen-2-Yl-Acetamide Boronic Acid
- DrugBank Accession Number
- DB02094
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 199.035
Monoisotopic: 199.047444347 - Chemical Formula
- C7H10BNO3S
- 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 heteroaromatic compounds. These are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Heteroaromatic compounds
- Sub Class
- Not Available
- Direct Parent
- Heteroaromatic compounds
- Alternative Parents
- Thiophenes / Secondary carboxylic acid amides / Boronic acids / Organic metalloid salts / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Monoalkylboranes / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Alkylborane / Aromatic heteromonocyclic compound / Boronic acid / Boronic acid derivative / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Monoalkylborane
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 8KWZ834LZM
- CAS number
- Not Available
- InChI Key
- VXAPSUDMBNWYNC-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H10BNO3S/c10-7(9-5-8(11)12)4-6-2-1-3-13-6/h1-3,11-12H,4-5H2,(H,9,10)
- IUPAC Name
- {[2-(thiophen-2-yl)acetamido]methyl}boronic acid
- SMILES
- OB(O)CNC(=O)CC1=CC=CS1
References
- General References
- Not Available
- External Links
- PDB Entries
- 1fsw
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 0.221 mg/mL ALOGPS logP 0.23 ALOGPS logP 1.06 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 8.68 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 69.56 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 44.83 m3·mol-1 Chemaxon Polarizability 19.72 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 + 0.7555 Blood Brain Barrier + 0.9227 Caco-2 permeable - 0.6051 P-glycoprotein substrate Non-substrate 0.6107 P-glycoprotein inhibitor I Non-inhibitor 0.9617 P-glycoprotein inhibitor II Non-inhibitor 0.9921 Renal organic cation transporter Non-inhibitor 0.9148 CYP450 2C9 substrate Non-substrate 0.6403 CYP450 2D6 substrate Non-substrate 0.7935 CYP450 3A4 substrate Non-substrate 0.6656 CYP450 1A2 substrate Non-inhibitor 0.7427 CYP450 2C9 inhibitor Non-inhibitor 0.8009 CYP450 2D6 inhibitor Non-inhibitor 0.8995 CYP450 2C19 inhibitor Non-inhibitor 0.6495 CYP450 3A4 inhibitor Non-inhibitor 0.8329 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7448 Ames test Non AMES toxic 0.6131 Carcinogenicity Non-carcinogens 0.762 Biodegradation Ready biodegradable 0.5077 Rat acute toxicity 2.3871 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9873 hERG inhibition (predictor II) Non-inhibitor 0.9119
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