4-iodo-acetamido phenylboronic acid
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Identification
- Generic Name
- 4-iodo-acetamido phenylboronic acid
- DrugBank Accession Number
- DB02122
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 304.877
Monoisotopic: 304.972017045 - Chemical Formula
- C8H9BINO3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UBeta-lactamase Not Available Enterobacter cloacae UBeta-lactamase OXA-10 Not Available Pseudomonas aeruginosa - 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 anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Anilides
- Direct Parent
- Anilides
- Alternative Parents
- N-arylamides / Secondary carboxylic acid amides / Boronic acids / Organic metalloid salts / Organopnictogen compounds / Organoiodides / Organoboron compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds show 1 more
- Substituents
- Alkyl halide / Alkyl iodide / Anilide / Aromatic homomonocyclic compound / Boronic acid / Boronic acid derivative / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Hydrocarbon derivative show 13 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
- LMHXPDZPXBIIEX-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H9BINO3/c10-5-8(12)11-7-3-1-2-6(4-7)9(13)14/h1-4,13-14H,5H2,(H,11,12)
- IUPAC Name
- [3-(2-iodoacetamido)phenyl]boronic acid
- SMILES
- OB(O)C1=CC=CC(NC(=O)CI)=C1
References
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 0.179 mg/mL ALOGPS logP 1.36 ALOGPS logP 2.03 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 8.68 Chemaxon pKa (Strongest Basic) -5.4 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 3 Chemaxon Refractivity 58.55 m3·mol-1 Chemaxon Polarizability 23.94 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 + 0.6265 Blood Brain Barrier + 0.9776 Caco-2 permeable + 0.5 P-glycoprotein substrate Non-substrate 0.8315 P-glycoprotein inhibitor I Non-inhibitor 0.966 P-glycoprotein inhibitor II Non-inhibitor 0.9928 Renal organic cation transporter Non-inhibitor 0.9147 CYP450 2C9 substrate Non-substrate 0.6687 CYP450 2D6 substrate Non-substrate 0.7927 CYP450 3A4 substrate Non-substrate 0.6003 CYP450 1A2 substrate Inhibitor 0.5491 CYP450 2C9 inhibitor Non-inhibitor 0.84 CYP450 2D6 inhibitor Non-inhibitor 0.9137 CYP450 2C19 inhibitor Non-inhibitor 0.8513 CYP450 3A4 inhibitor Non-inhibitor 0.8154 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.885 Ames test Non AMES toxic 0.6156 Carcinogenicity Non-carcinogens 0.6036 Biodegradation Not ready biodegradable 0.9663 Rat acute toxicity 2.5813 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9781 hERG inhibition (predictor II) Non-inhibitor 0.9465
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
- Enterobacter cloacae
- 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
- P05364
- Uniprot Name
- Beta-lactamase
- Molecular Weight
- 41301.33 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]
2. DetailsBeta-lactamase OXA-10
- Kind
- Protein
- Organism
- Pseudomonas aeruginosa
- Pharmacological action
- Unknown
- General Function
- Penicillin binding
- Specific Function
- Hydrolyzes both carbenicillin and oxacillin.
- Gene Name
- bla
- Uniprot ID
- P14489
- Uniprot Name
- Beta-lactamase OXA-10
- Molecular Weight
- 29506.575 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