Ioforminol

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

Identification

Generic Name
Ioforminol
DrugBank Accession Number
DB12439
Background

Ioforminol has been used in trials studying the diagnostic of Cardio Renal Safety in High-risk Elderly Subjects Undergoing a Coronary CATH With or Without PCI.

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 1522.137
Monoisotopic: 1521.68198
Chemical Formula
C33H40I6N6O15
Synonyms
  • Ioforminol
External IDs
  • Ge 145

Pharmacology

Indication

Not Available

Reduce drug development failure rates
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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

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
Chemical TaxonomyProvided by Classyfire
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
2-halobenzoic acid or derivatives / 4-halobenzoic acid or derivatives / Acylaminobenzoic acid or derivatives / Alcohol / Anilide / Aromatic homomonocyclic compound / Aryl halide / Aryl iodide / Benzamide / Benzoyl
show 20 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
95FNF21CDN
CAS number
1095110-48-7
InChI Key
BFVVDRUCXCIALU-UHFFFAOYSA-N
InChI
InChI=1S/C33H40I6N6O15/c34-22-18(30(57)40-1-13(52)7-46)24(36)28(25(37)19(22)31(58)41-2-14(53)8-47)44(11-50)5-17(56)6-45(12-51)29-26(38)20(32(59)42-3-15(54)9-48)23(35)21(27(29)39)33(60)43-4-16(55)10-49/h11-17,46-49,52-56H,1-10H2,(H,40,57)(H,41,58)(H,42,59)(H,43,60)
IUPAC Name
5-{N-[3-(N-{3,5-bis[(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodophenyl}formamido)-2-hydroxypropyl]formamido}-N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
SMILES
OCC(O)CNC(=O)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(N(CC(O)CN(C=O)C2=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C2I)C=O)=C1I

References

General References
Not Available
PubChem Compound
25222171
PubChem Substance
347828680
ChemSpider
26231033
ChEMBL
CHEMBL2219417

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedDiagnosticCongestive Heart Failure (CHF) / Diabetes Mellitus / Renal Insufficiency,Chronic1
1, 2CompletedDiagnosticHealthy Volunteers (HV)2

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 Solubility0.286 mg/mLALOGPS
logP-3.1ALOGPS
logP-2.2Chemaxon
logS-3.7ALOGPS
pKa (Strongest Acidic)11.44Chemaxon
pKa (Strongest Basic)-3.2Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count15Chemaxon
Hydrogen Donor Count13Chemaxon
Polar Surface Area339.09 Å2Chemaxon
Rotatable Bond Count22Chemaxon
Refractivity268.18 m3·mol-1Chemaxon
Polarizability109.39 Å3Chemaxon
Number of Rings2Chemaxon
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/MSsplash10-0fdk-0000291600-6652ba32995fba0b5799
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-003l-1001900000-210664659e07a981287d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0h93-4000960100-379c82dbd58d35943a8c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dl-1000910000-94cab9ebf72c6a56adf6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-007a-5000910600-c8271ffcb2c116317a0a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pb9-6003910300-3f6d3d44be955f302c76
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-325.95682
predicted
DeepCCS 1.0 (2019)
[M+H]+328.0648
predicted
DeepCCS 1.0 (2019)
[M+Na]+333.8052
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 22:23 / Updated at February 21, 2021 18:53