Iobenzamic acid

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

Identification

Generic Name
Iobenzamic acid
DrugBank Accession Number
DB13428
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 662.004
Monoisotopic: 661.80603
Chemical Formula
C16H13I3N2O3
Synonyms
  • Iobenzamic acid

Pharmacology

Indication

Not Available

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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

ATC Codes
V08AC05 — Iobenzamic acid
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Anilides
Direct Parent
Benzanilides
Alternative Parents
2-halobenzoic acids and derivatives / 4-halobenzoic acids and derivatives / Aminobenzoic acids and derivatives / Benzamides / Aniline and substituted anilines / Benzoyl derivatives / Iodobenzenes / Aryl iodides / Vinylogous halides / Tertiary carboxylic acid amides
show 9 more
Substituents
2-halobenzoic acid or derivatives / 4-halobenzoic acid or derivatives / Amine / Amino acid / Amino acid or derivatives / Aminobenzoic acid or derivatives / Aniline or substituted anilines / Aromatic homomonocyclic compound / Aryl halide / Aryl iodide
show 24 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
F72UWG2SWK
CAS number
3115-05-7
InChI Key
FJYJNLIEGUTPIJ-UHFFFAOYSA-N
InChI
InChI=1S/C16H13I3N2O3/c17-10-8-11(18)15(20)14(19)13(10)16(24)21(7-6-12(22)23)9-4-2-1-3-5-9/h1-5,8H,6-7,20H2,(H,22,23)
IUPAC Name
3-[1-(3-amino-2,4,6-triiodophenyl)-N-phenylformamido]propanoic acid
SMILES
NC1=C(I)C=C(I)C(C(=O)N(CCC(O)=O)C2=CC=CC=C2)=C1I

References

General References
Not Available
ChemSpider
17355
ChEBI
31700
ChEMBL
CHEMBL2106317
ZINC
ZINC000004216580
Wikipedia
Iobenzamic_acid

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.00929 mg/mLALOGPS
logP3.46ALOGPS
logP4.48Chemaxon
logS-4.8ALOGPS
pKa (Strongest Acidic)2.7Chemaxon
pKa (Strongest Basic)0.93Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area83.63 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity120.28 m3·mol-1Chemaxon
Polarizability44.65 Å3Chemaxon
Number of Rings2Chemaxon
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0000904000-2ddbcd52a6ab14d0215c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0000091000-2381c97e072463b4d5a1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uxr-0000009000-37527d103930dee0edb6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0171-1500952000-4f2a118bbee0df4bb8e6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-006t-0202910000-df3181a95b587165d0c1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-016r-0900510000-886041c3c53f44e8bbd6
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-198.91142
predicted
DeepCCS 1.0 (2019)
[M+H]+202.02144
predicted
DeepCCS 1.0 (2019)
[M+Na]+210.62923
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:41 / Updated at February 21, 2021 18:54