NAV

Ethyl 8-hydroxy-alpha-(2-propynylamino)-5-quinolinepropanoate

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

Identification

Generic Name
Ethyl 8-hydroxy-alpha-(2-propynylamino)-5-quinolinepropanoate
DrugBank Accession Number
DB14701
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 298.342
Monoisotopic: 298.131742448
Chemical Formula
C17H18N2O3
Synonyms
  • 5-Quinolinepropanoic acid, 8-hydroxy-alpha-(2-propyn-1-ylamino)-, ethyl ester
  • Ethyl 8-hydroxy-alpha-(2-propynylamino)-5-quinolinepropanoate
External IDs
  • M-31
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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

Drug Categories
Not Available
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
R333AH7MH1
CAS number
686723-15-9
InChI Key
IQZXIKMXXCLFOK-UHFFFAOYSA-N
InChI
InChI=1S/C17H18N2O3/c1-3-9-18-14(17(21)22-4-2)11-12-7-8-15(20)16-13(12)6-5-10-19-16/h1,5-8,10,14,18,20H,4,9,11H2,2H3
IUPAC Name
ethyl 3-(8-hydroxyquinolin-5-yl)-2-[(prop-2-yn-1-yl)amino]propanoate
SMILES
CCOC(=O)C(CC1=C2C=CC=NC2=C(O)C=C1)NCC#C

References

General References
Not Available
ChemSpider
8600196

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 Solubility0.0166 mg/mLALOGPS
logP2.01ALOGPS
logP2.1Chemaxon
logS-4.2ALOGPS
pKa (Strongest Acidic)8.85Chemaxon
pKa (Strongest Basic)5.34Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area71.45 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity82.89 m3·mol-1Chemaxon
Polarizability31.7 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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00fs-0490000000-c96312af5abc492d0bd3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00r2-0290000000-ba064eb79ce6b1e5a727
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-3960000000-d709944cd4683a846042
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-1910000000-b61a884d1be0b4b85d00
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0920000000-043e542e2eb0d151c293
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dl-0930000000-690678976dbcf8d29d56
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at September 15, 2018 17:11 / Updated at June 12, 2020 16:53