NAV

IOWH-032

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

Identification

Generic Name
IOWH-032
DrugBank Accession Number
DB12959
Background

Iowh032 has been investigated for the treatment of Cholera, Diarrhea, and Secretory Diarrhea.

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 545.187
Monoisotopic: 542.942932
Chemical Formula
C22H15Br2N3O4
Synonyms
Not Available
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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

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 diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Diphenylethers
Direct Parent
Diphenylethers
Alternative Parents
Phenyloxadiazoles / Diarylethers / Phenoxy compounds / Phenol ethers / 2-heteroaryl carboxamides / O-bromophenols / Bromobenzenes / Aryl bromides / Heteroaromatic compounds / Secondary carboxylic acid amides
show 7 more
Substituents
1,2,4-oxadiazole / 2-bromophenol / 2-halophenol / 2-heteroaryl carboxamide / Aromatic heteromonocyclic compound / Aryl bromide / Aryl halide / Azacycle / Azole / Bromobenzene
show 24 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
8Y3GDT6YWV
CAS number
1191252-49-9
InChI Key
DSFNLJXHXBIKDS-UHFFFAOYSA-N
InChI
InChI=1S/C22H15Br2N3O4/c23-17-10-14(11-18(24)19(17)28)20-26-22(31-27-20)21(29)25-12-13-6-8-16(9-7-13)30-15-4-2-1-3-5-15/h1-11,28H,12H2,(H,25,29)
IUPAC Name
3-(3,5-dibromo-4-hydroxyphenyl)-N-[(4-phenoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILES
OC1=C(Br)C=C(C=C1Br)C1=NOC(=N1)C(=O)NCC1=CC=C(OC2=CC=CC=C2)C=C1

References

General References
Not Available
PubChem Compound
44241539
PubChem Substance
347829099
ChemSpider
29361344
ZINC
ZINC000068151296

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 Solubility0.0342 mg/mLALOGPS
logP5.29ALOGPS
logP6Chemaxon
logS-4.2ALOGPS
pKa (Strongest Acidic)5.81Chemaxon
pKa (Strongest Basic)-2.6Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area97.48 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity133.62 m3·mol-1Chemaxon
Polarizability48.04 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
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/MSsplash10-0006-0000090000-298d70a0a6922a2a1cee
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01b9-0389050000-a5fb86d27978f4ff1c12
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-2094250000-c54513cc495ff41f9142
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0001090000-f01c97da48a2e3d03b93
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004l-9220000000-cf9c7ce628772f8c601e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-003u-0963240000-8047b6c5c392e5de4086
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-193.09961
predicted
DeepCCS 1.0 (2019)
[M+H]+195.45763
predicted
DeepCCS 1.0 (2019)
[M+Na]+201.8184
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 01:35 / Updated at June 12, 2020 16:53