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123I-iodometomidate

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

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Identification

Generic Name
123I-iodometomidate
DrugBank Accession Number
DB13021
Background

123I-iodometomidate is under investigation in clinical trial NCT00454103 (Evaluation of 123I-Iodometomidate for Adrenal Scintigraphy).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 356.163
Monoisotopic: 356.00217
Chemical Formula
C13H13IN2O2
Synonyms
  • 123 I Iodometomidate
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available
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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 carbonylimidazoles. These are substituted imidazoles in which the imidazole ring bears a carbonyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Imidazoles
Direct Parent
Carbonylimidazoles
Alternative Parents
Iodobenzenes / N-substituted imidazoles / Aryl iodides / Methyl esters / Heteroaromatic compounds / Monocarboxylic acids and derivatives / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds
show 3 more
Substituents
Aromatic heteromonocyclic compound / Aryl halide / Aryl iodide / Azacycle / Benzenoid / Carboxylic acid derivative / Carboxylic acid ester / Halobenzene / Heteroaromatic compound / Hydrocarbon derivative
show 14 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
U21CVV13SV
CAS number
813466-05-6
InChI Key
KECBLXVYTIVCTG-SECBINFHSA-N
InChI
InChI=1S/C13H13IN2O2/c1-9(10-3-5-11(14)6-4-10)16-8-15-7-12(16)13(17)18-2/h3-9H,1-2H3/t9-/m1/s1
IUPAC Name
methyl 1-[(1R)-1-(4-iodophenyl)ethyl]-1H-imidazole-5-carboxylate
SMILES
COC(=O)C1=CN=CN1[C@H](C)C1=CC=C(I)C=C1

References

General References
Not Available
PubChem Compound
11660398
PubChem Substance
347829155
ChemSpider
9835133
ChEMBL
CHEMBL260402

Clinical Trials

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PhaseStatusPurposeConditionsCountStart DateWhy Stopped100+ additional columns
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1, 2CompletedDiagnosticAdrenal Gland Tumors / Adrenocortical Carcinoma1somestatusstop reasonjust information to hide

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 Solubility0.0459 mg/mLALOGPS
logP2.85ALOGPS
logP3.07Chemaxon
logS-3.9ALOGPS
pKa (Strongest Basic)4.55Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area44.12 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity78.21 m3·mol-1Chemaxon
Polarizability29.32 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
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-MSsplash10-0059-2393000000-f874b5f7c6ad56bacc7b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a6s-2409000000-51762f840568649b6daa
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0109000000-c0d37c86a9de8ab9f3ae
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-05as-2039000000-2c06bb31778d27c34536
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-002f-9302000000-6da51320fbe1dd21efc6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-2960000000-0ec38a268b0ec3b7147c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-5900000000-503f54bd51c10e07eb22
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]-168.38759
predicted
DeepCCS 1.0 (2019)
[M+H]+170.78337
predicted
DeepCCS 1.0 (2019)
[M+Na]+176.69589
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 02:06 / Updated at June 12, 2020 16:53