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Phthalofyne

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
Phthalofyne
DrugBank Accession Number
DB11449
Background

Not Available

Type
Small Molecule
Groups
Experimental, Vet approved
Structure
3D
Similar Structures
Weight
Average: 246.262
Monoisotopic: 246.089208931
Chemical Formula
C14H14O4
Synonyms
  • Ftalofino
  • Ftalofyne
  • Ftalofynum
  • Phthalofyne
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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 benzoic acid esters. These are ester derivatives of benzoic acid.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
Benzoic acid esters
Alternative Parents
Benzoic acids / Benzoyl derivatives / Ynones / Dicarboxylic acids and derivatives / Carboxylic acid esters / Carboxylic acids / Acetylides / Organic oxides / Hydrocarbon derivatives
Substituents
Acetylide / Aromatic homomonocyclic compound / Benzoate ester / Benzoic acid / Benzoyl / Carboxylic acid / Carboxylic acid derivative / Carboxylic acid ester / Dicarboxylic acid or derivatives / Hydrocarbon derivative
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
TA9XO4D05J
CAS number
131-67-9
InChI Key
CZGIRAWWWHPJHM-UHFFFAOYSA-N
InChI
InChI=1S/C14H14O4/c1-4-14(3,5-2)18-13(17)11-9-7-6-8-10(11)12(15)16/h1,6-9H,5H2,2-3H3,(H,15,16)
IUPAC Name
2-{[(3-methylpent-1-yn-3-yl)oxy]carbonyl}benzoic acid
SMILES
CCC(C)(OC(=O)C1=CC=CC=C1C(O)=O)C#C

References

General References
  1. EHRENFORD FA, RICHARDS AB, ABREU BE, BOCKSTAHLER ER, WEAVER LC, BUNDE CA: Trichuricidal activity of phthalofyne and certain related compounds. J Pharmacol Exp Ther. 1955 Aug;114(4):381-4. [Article]
  2. TELFER JG, DAVIS MR, BRANCATO FP: Effects of phthalofyne in the treatment of human Trichuris trichiura infection. Am J Trop Med Hyg. 1958 Jan;7(1):66-9. [Article]
  3. ESHENOUR RW, BURCH GR, EHRENFORD FA: Intravenous use of phthalofyne (whipcide) in the treatment of canine whip-worms. J Am Vet Med Assoc. 1957 Dec 15;131(12):568-70. [Article]
KEGG Drug
D05468
ChemSpider
8255
ChEMBL
CHEMBL2107106

Clinical Trials

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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 Solubility0.0232 mg/mLALOGPS
logP2.42ALOGPS
logP3.08Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)3.08Chemaxon
pKa (Strongest Basic)-7Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area63.6 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity66.5 m3·mol-1Chemaxon
Polarizability25.39 Å3Chemaxon
Number of Rings1Chemaxon
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-003s-2950000000-8b641314b9495e532440
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00b9-9430000000-1dd58eacfc4877a6ecce
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9500000000-2f55e4c3f277fb50dc7c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pdi-8900000000-6ae44afa14efcfcf386f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9400000000-8de6699d4ca1a2304f13
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9200000000-a9ef4c2b36a9b5429f78
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]-156.7501
predicted
DeepCCS 1.0 (2019)
[M+H]+159.10812
predicted
DeepCCS 1.0 (2019)
[M+Na]+165.20132
predicted
DeepCCS 1.0 (2019)

Drug created at February 25, 2016 18:51 / Updated at February 21, 2021 18:53