NAV

(P-Iodophenylacetylamino)Methylphosphinic Acid

Identification

Generic Name
(P-Iodophenylacetylamino)Methylphosphinic Acid
DrugBank Accession Number
DB04123
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 339.0668
Monoisotopic: 338.952123155
Chemical Formula
C9H11INO3P
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UBeta-lactamaseNot AvailableEnterobacter 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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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
PubChem Compound
1290
PubChem Substance
46505432
ChemSpider
16744064
ZINC
ZINC000003870423
PDBe Ligand
IPP
PDB Entries
1bls

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.0948 mg/mLALOGPS
logP1.55ALOGPS
logP1.28Chemaxon
logS-3.6ALOGPS
pKa (Strongest Acidic)1.93Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area66.4 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity66.18 m3·mol-1Chemaxon
Polarizability25.54 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.8536
Blood Brain Barrier+0.9445
Caco-2 permeable-0.5957
P-glycoprotein substrateNon-substrate0.6231
P-glycoprotein inhibitor INon-inhibitor0.9044
P-glycoprotein inhibitor IINon-inhibitor0.9952
Renal organic cation transporterNon-inhibitor0.912
CYP450 2C9 substrateNon-substrate0.7522
CYP450 2D6 substrateNon-substrate0.811
CYP450 3A4 substrateNon-substrate0.6308
CYP450 1A2 substrateNon-inhibitor0.7262
CYP450 2C9 inhibitorNon-inhibitor0.8212
CYP450 2D6 inhibitorNon-inhibitor0.8608
CYP450 2C19 inhibitorNon-inhibitor0.7157
CYP450 3A4 inhibitorNon-inhibitor0.6926
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9035
Ames testNon AMES toxic0.6193
CarcinogenicityNon-carcinogens0.7149
BiodegradationNot ready biodegradable0.9621
Rat acute toxicity2.4098 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9423
hERG inhibition (predictor II)Non-inhibitor0.8683
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-014l-3290000000-c25200f7e3e378d7260f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-2019000000-9da192de67bdf613702a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-9001000000-d3d88756cb375cfb2e22
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-002f-9010000000-0b8f16d1806fb0c624a3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-9100000000-598cf0655d955bd40c40
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014l-8690000000-700cd0ac6279de1c203b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-7900000000-00f96feff655f9f6832c
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-158.67422
predicted
DeepCCS 1.0 (2019)
[M+H]+161.0698
predicted
DeepCCS 1.0 (2019)
[M+Na]+166.98232
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Details1. Beta-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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. 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]
  3. 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