(P-Iodophenylacetylamino)Methylphosphinic Acid
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Identification
- Generic Name
- (P-Iodophenylacetylamino)Methylphosphinic Acid
- DrugBank Accession Number
- DB04123
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 339.0668
Monoisotopic: 338.952123155 - Chemical Formula
- C9H11INO3P
- 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 - 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 phenylacetamides. These are amide derivatives of phenylacetic acids.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Phenylacetamides
- Direct Parent
- Phenylacetamides
- Alternative Parents
- Iodobenzenes / Aryl iodides / Secondary carboxylic acid amides / Organopnictogen compounds / Organophosphorus compounds / Organonitrogen compounds / Organoiodides / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aromatic homomonocyclic compound / Aryl halide / Aryl iodide / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Halobenzene / Hydrocarbon derivative / Iodobenzene / Organic nitrogen compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- NJMHQBSYSLWOQF-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H11INO3P/c10-8-3-1-7(2-4-8)5-9(12)11-6-15(13)14/h1-4,15H,5-6H2,(H,11,12)(H,13,14)
- IUPAC Name
- {[2-(4-iodophenyl)acetamido]methyl}phosphinic acid
- SMILES
- [H][P@](O)(=O)CNC(=O)CC1=CC=C(I)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 1290
- PubChem Substance
- 46505432
- ChemSpider
- 16744064
- ZINC
- ZINC000003870423
- PDBe Ligand
- IPP
- PDB Entries
- 1bls
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 0.0948 mg/mL ALOGPS logP 1.55 ALOGPS logP 1.28 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 1.93 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 66.4 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 66.18 m3·mol-1 Chemaxon Polarizability 25.54 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 - 0.8536 Blood Brain Barrier + 0.9445 Caco-2 permeable - 0.5957 P-glycoprotein substrate Non-substrate 0.6231 P-glycoprotein inhibitor I Non-inhibitor 0.9044 P-glycoprotein inhibitor II Non-inhibitor 0.9952 Renal organic cation transporter Non-inhibitor 0.912 CYP450 2C9 substrate Non-substrate 0.7522 CYP450 2D6 substrate Non-substrate 0.811 CYP450 3A4 substrate Non-substrate 0.6308 CYP450 1A2 substrate Non-inhibitor 0.7262 CYP450 2C9 inhibitor Non-inhibitor 0.8212 CYP450 2D6 inhibitor Non-inhibitor 0.8608 CYP450 2C19 inhibitor Non-inhibitor 0.7157 CYP450 3A4 inhibitor Non-inhibitor 0.6926 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9035 Ames test Non AMES toxic 0.6193 Carcinogenicity Non-carcinogens 0.7149 Biodegradation Not ready biodegradable 0.9621 Rat acute toxicity 2.4098 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9423 hERG inhibition (predictor II) Non-inhibitor 0.8683
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-014l-3290000000-c25200f7e3e378d7260f Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-2019000000-9da192de67bdf613702a Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-9001000000-d3d88756cb375cfb2e22 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-002f-9010000000-0b8f16d1806fb0c624a3 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-9100000000-598cf0655d955bd40c40 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-014l-8690000000-700cd0ac6279de1c203b Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-7900000000-00f96feff655f9f6832c Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 158.67422 predictedDeepCCS 1.0 (2019) [M+H]+ 161.0698 predictedDeepCCS 1.0 (2019) [M+Na]+ 166.98232 predictedDeepCCS 1.0 (2019)
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]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52