Ioglicic acid

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

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Name
Ioglicic acid
Accession Number
DB13701
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
SH H 200 AB
Categories
UNII
3LGR5S8101
CAS number
49755-67-1
Weight
Average: 670.968
Monoisotopic: 670.79111
Chemical Formula
C13H12I3N3O5
InChI Key
HHFIATHHSBFCBY-UHFFFAOYSA-N
InChI
InChI=1S/C13H12I3N3O5/c1-4(20)19-11-9(15)6(12(22)18-3-5(21)17-2)8(14)7(10(11)16)13(23)24/h3H2,1-2H3,(H,17,21)(H,18,22)(H,19,20)(H,23,24)
IUPAC Name
3-acetamido-2,4,6-triiodo-5-{[(methylcarbamoyl)methyl]carbamoyl}benzoic acid
SMILES
CNC(=O)CNC(=O)C1=C(I)C(C(O)=O)=C(I)C(NC(C)=O)=C1I

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
ChemSpider
58900
ChEBI
135999
ChEMBL
CHEMBL2105024
Wikipedia
Ioglicic_acid
ATC Codes
V08AA06 — Ioglicic acid

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.102 mg/mLALOGPS
logP1.59ALOGPS
logP1.62ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)2.13ChemAxon
pKa (Strongest Basic)-2.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area124.6 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity115.04 m3·mol-1ChemAxon
Polarizability43.85 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
Acylaminobenzoic acid and derivatives
Alternative Parents
N-acyl-alpha amino acids and derivatives / Hippuric acids and derivatives / Alpha amino acid amides / P-haloacetanilides / O-haloacetanilides / 2-halobenzoic acids / 4-halobenzoic acids / Halobenzoic acids / Benzoic acids / N-acetylarylamines
show 13 more
Substituents
Hippuric acid or derivatives / N-acyl-alpha amino acid or derivatives / Acylaminobenzoic acid or derivatives / Alpha-amino acid amide / O-haloacetanilide / P-haloacetanilide / Haloacetanilide / N-substituted-alpha-amino acid / Alpha-amino acid or derivatives / 2-halobenzoic acid or derivatives
show 35 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Drug created on June 23, 2017 14:47 / Updated on May 01, 2019 13:40