4-[(CYCLOPROPYLETHYNYL)OXY]-6-FLUORO-3-ISOPROPYLQUINOLIN-2(1H)-ONE

Identification

Generic Name
4-[(CYCLOPROPYLETHYNYL)OXY]-6-FLUORO-3-ISOPROPYLQUINOLIN-2(1H)-ONE
DrugBank Accession Number
DB07864
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 285.3128
Monoisotopic: 285.116506966
Chemical Formula
C17H16FNO2
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGag-Pol polyproteinNot 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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as fluoroquinolones. These are compounds containing a fluorine atom attached to a quinolone. Quinolone or benzo[b]pyridine is a bicyclic compound that consists of benzene fused to a pyridine, and bears a ketone group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Quinolines and derivatives
Sub Class
Quinolones and derivatives
Direct Parent
Fluoroquinolones
Alternative Parents
Haloquinolines / Hydroquinolones / Hydroquinolines / Pyridinones / Aryl fluorides / Benzenoids / Vinylogous esters / Heteroaromatic compounds / Lactams / Azacyclic compounds
show 6 more
Substituents
Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzenoid / Dihydroquinoline / Dihydroquinolone / Fluoroquinolone / Haloquinoline / Heteroaromatic compound
show 13 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
YVJFHKQYMKKIHK-UHFFFAOYSA-N
InChI
InChI=1S/C17H16FNO2/c1-10(2)15-16(21-8-7-11-3-4-11)13-9-12(18)5-6-14(13)19-17(15)20/h5-6,9-11H,3-4H2,1-2H3,(H,19,20)
IUPAC Name
4-[(2-cyclopropylethynyl)oxy]-6-fluoro-3-(propan-2-yl)-1,2-dihydroquinolin-2-one
SMILES
CC(C)C1=C(OC#CC2CC2)C2=CC(F)=CC=C2NC1=O

References

General References
Not Available
PubChem Compound
448725
PubChem Substance
99444335
ChemSpider
395440
ChEMBL
CHEMBL365845
ZINC
ZINC000000027029
PDBe Ligand
GWB
PDB Entries
1tkx

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00862 mg/mLALOGPS
logP3.6ALOGPS
logP2.8Chemaxon
logS-4.5ALOGPS
pKa (Strongest Acidic)12.88Chemaxon
pKa (Strongest Basic)-1.6Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area38.33 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity79.78 m3·mol-1Chemaxon
Polarizability29.68 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9773
Caco-2 permeable+0.61
P-glycoprotein substrateNon-substrate0.6619
P-glycoprotein inhibitor INon-inhibitor0.6426
P-glycoprotein inhibitor IINon-inhibitor0.9402
Renal organic cation transporterNon-inhibitor0.8762
CYP450 2C9 substrateNon-substrate0.8009
CYP450 2D6 substrateNon-substrate0.7559
CYP450 3A4 substrateSubstrate0.6477
CYP450 1A2 substrateInhibitor0.922
CYP450 2C9 inhibitorNon-inhibitor0.7139
CYP450 2D6 inhibitorNon-inhibitor0.8593
CYP450 2C19 inhibitorInhibitor0.6988
CYP450 3A4 inhibitorNon-inhibitor0.8579
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5288
Ames testNon AMES toxic0.5431
CarcinogenicityNon-carcinogens0.9058
BiodegradationNot ready biodegradable0.9949
Rat acute toxicity2.4420 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9867
hERG inhibition (predictor II)Non-inhibitor0.7672
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0f6x-3290000000-4bb3ee0f2f34291838ec
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0079-0090000000-67748f32852614fbfb46
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01q9-0090000000-6aae53bb25f1a4ddb2b7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dr-0090000000-06acece3fbf906bedd1d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f89-2090000000-62b06695e160b4bb64a1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-1000-4390000000-6cf4bf9d8d64903f430d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-1390000000-6666a9f04602595e6a68
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]-162.6653
predicted
DeepCCS 1.0 (2019)
[M+H]+165.02332
predicted
DeepCCS 1.0 (2019)
[M+Na]+171.11646
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Not Available
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Gag-Pol polyprotein: Mediates, with Gag polyrotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spher...
Gene Name
gag-pol
Uniprot ID
P04585
Uniprot Name
Gag-Pol polyprotein
Molecular Weight
162041.05 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at September 15, 2010 21:26 / Updated at June 12, 2020 16:52