Iobitridol

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
Iobitridol
Accession Number
DB12407
Type
Small Molecule
Groups
Approved, Investigational
Description

Iobitridol has been used in trials studying the diagnostic of Diagnostic Imaging, Coronary Artery Disease, Type 2 Diabetes Mellitus, and Coronary Atherosclerosis.

Structure
Thumb
Synonyms
Not Available
Categories
UNII
182ECH14UH
CAS number
136949-58-1
Weight
Average: 835.169
Monoisotopic: 834.89596
Chemical Formula
C20H28I3N3O9
InChI Key
YLPBXIKWXNRACS-UHFFFAOYSA-N
InChI
InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33)
IUPAC Name
N-{3,5-bis[(2,3-dihydroxypropyl)(methyl)carbamoyl]-2,4,6-triiodophenyl}-3-hydroxy-2-(hydroxymethyl)propanimidic acid
SMILES
CN(CC(O)CO)C(=O)C1=C(I)C(C(=O)N(C)CC(O)CO)=C(I)C(N=C(O)C(CO)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
65985
PubChem Substance
347828653
ChemSpider
59379
ChEBI
31701
ChEMBL
CHEMBL2107212
Wikipedia
Iobitridol
ATC Codes
V08AB11 — Iobitridol

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
0CompletedPreventionContrast Induced Acute Kidney Injury1
4CompletedDiagnosticCoronary Artery Atherosclerosis / Type 2 Diabetes Mellitus1
4CompletedDiagnosticCoronary Artery Disease1
4CompletedDiagnosticDiagnostic Imaging1

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 Solubility0.309 mg/mLALOGPS
logP-2.4ALOGPS
logP-0.64ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)3.41ChemAxon
pKa (Strongest Basic)-0.77ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area194.59 Å2ChemAxon
Rotatable Bond Count12ChemAxon
Refractivity156.77 m3·mol-1ChemAxon
Polarizability61.72 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/MSsplash10-00lr-0000001930-8a8442d7b6ab18ff13e7
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-000i-0010004190-b1bf60e03ae2a0954784
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0udi-0001907000-fe9964ad86b4f06e4b66
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0udl-0025910000-f99bef04d2b15a84b61c
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-02mu-0695000000-62aff53728c072b75c0d
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0mbi-0941000000-f370ded530a0fb021596
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0w29-0920000000-2864a92f92a95eae6336
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-000i-0010003190-4318fba3a915b5afb5e1
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0udi-0000906000-d07b5a9bc2d4a12aff88
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0udi-0035910000-0e3b349bde4e05f98287
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0079-0797100000-2bd8fcb743a30f317917
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-022i-0940000000-3e41429ba1f6d9cd99b9
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0w90-0920000000-ee3517d718393493f344
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-00lr-0000001930-6ebd6829b69d74f40d9c

Taxonomy

Description
This compound belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
4-halobenzoic acids and derivatives
Alternative Parents
2-halobenzoic acids and derivatives / Benzamides / Benzoyl derivatives / Iodobenzenes / Aryl iodides / Vinylogous halides / Tertiary carboxylic acid amides / Secondary alcohols / Propargyl-type 1,3-dipolar organic compounds / Carboximidic acids
show 6 more
Substituents
4-halobenzoic acid or derivatives / 2-halobenzoic acid or derivatives / Benzamide / Benzoyl / Halobenzene / Iodobenzene / Aryl halide / Aryl iodide / Vinylogous halide / Tertiary carboxylic acid amide
show 19 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
organoiodine compound, benzenedicarboxamide, hexol (CHEBI:31701)

Drug created on October 20, 2016 16:16 / Updated on September 02, 2019 19:41