Iomeprol

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
Iomeprol
Accession Number
DB11705
Type
Small Molecule
Groups
Approved, Investigational
Description

Iomeprol has been investigated for the diagnostic of Coronary Artery Disease.

Structure
Thumb
Synonyms
  • Iomeprol
External IDs
E7337
Categories
UNII
17E17JBP8L
CAS number
78649-41-9
Weight
Average: 777.089
Monoisotopic: 776.8541
Chemical Formula
C17H22I3N3O8
InChI Key
NJKDOADNQSYQEV-UHFFFAOYSA-N
InChI
InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31)
IUPAC Name
N1,N3-bis(2,3-dihydroxypropyl)-5-(2-hydroxy-N-methylacetamido)-2,4,6-triiodobenzene-1,3-dicarboximidic acid
SMILES
CN(C(=O)CO)C1=C(I)C(C(O)=NCC(O)CO)=C(I)C(C(O)=NCC(O)CO)=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
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

References

General References
Not Available
External Links
PubChem Compound
3731
PubChem Substance
347828070
ChemSpider
3600
ChEBI
31710
ChEMBL
CHEMBL2107214
Wikipedia
Iomeprol
ATC Codes
V08AB10 — Iomeprol

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2, 3CompletedDiagnosticLesions of the Liver1
4CompletedDiagnosticCoronary Artery Disease1
4CompletedPreventionAngioplasty, Transluminal, Percutaneous Coronary / Coronary Arteriosclerosis / Renal Insufficiency,Chronic1

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 Solubility0.155 mg/mLALOGPS
logP-1.8ALOGPS
logP0.19ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)5.65ChemAxon
pKa (Strongest Basic)2.53ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area186.64 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity139.33 m3·mol-1ChemAxon
Polarizability55.19 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability0ChemAxon
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 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
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0a4r-0000049400-095b92c1913741b28ec8
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0a70-1010087900-3dc75b93e1362296e3f8
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0udi-0000910000-c35ce58fc36bb85b484d
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0udi-0035900000-49c23bf3a3d5d162933d
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-000i-0292100000-375b1826ba908dc52d29
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-000i-0690000000-50134c01bd57ba254445
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-00kr-2940000000-a5e43bfc64d945f0572a
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0550-1000098800-25479ede47fc75d0ac1c
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0udi-0000910000-65a46359f46983d35c74
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0udi-0035900000-8e28e0e3a2feef5a7170
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-000i-0292100000-5a987cc5321ffde2e24a
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-000i-0690000000-2750b90b0b7508df5468
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-052r-2950000000-b08506fd442ea327e637
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0a4r-0000049400-0c093cc1d48dbca685c6

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
2-halobenzoic acids and derivatives / 4-halobenzoic acids and derivatives / Anilides / Benzamides / Benzoyl derivatives / Iodobenzenes / Aryl iodides / Vinylogous halides / Tertiary carboxylic acid amides / Secondary carboxylic acid amides
show 8 more
Substituents
Acylaminobenzoic acid or derivatives / Halobenzoic acid or derivatives / 4-halobenzoic acid or derivatives / 2-halobenzoic acid or derivatives / Benzamide / Anilide / Benzoyl / Halobenzene / Iodobenzene / Aryl halide
show 20 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
organoiodine compound, benzenedicarboxamide (CHEBI:31710)

Drug created on October 20, 2016 14:41 / Updated on September 02, 2019 19:29