6-CHLORO-4-(CYCLOHEXYLOXY)-3-PROPYLQUINOLIN-2(1H)-ONE

Identification

Generic Name
6-CHLORO-4-(CYCLOHEXYLOXY)-3-PROPYLQUINOLIN-2(1H)-ONE
DrugBank Accession Number
DB07867
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 319.826
Monoisotopic: 319.13390666
Chemical Formula
C18H22ClNO2
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 hydroquinolones. These are compounds containing a hydrogenated quinoline bearing a ketone group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Quinolines and derivatives
Sub Class
Quinolones and derivatives
Direct Parent
Hydroquinolones
Alternative Parents
Chloroquinolines / Hydroquinolines / Pyridinones / Alkyl aryl ethers / Benzenoids / Aryl chlorides / Vinylogous esters / Heteroaromatic compounds / Lactams / Azacyclic compounds
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Substituents
Alkyl aryl ether / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenoid / Chloroquinoline / Dihydroquinoline / Dihydroquinolone / Ether
show 15 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
BNZHKKGOSYAQSW-UHFFFAOYSA-N
InChI
InChI=1S/C18H22ClNO2/c1-2-6-14-17(22-13-7-4-3-5-8-13)15-11-12(19)9-10-16(15)20-18(14)21/h9-11,13H,2-8H2,1H3,(H,20,21)
IUPAC Name
6-chloro-4-(cyclohexyloxy)-3-propyl-1,2-dihydroquinolin-2-one
SMILES
CCCC1=C(OC2CCCCC2)C2=CC(Cl)=CC=C2NC1=O

References

General References
Not Available
PubChem Compound
448724
PubChem Substance
99444338
ChemSpider
395439
BindingDB
12078
ChEMBL
CHEMBL187718
PDBe Ligand
H12
PDB Entries
1tkt

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 Solubility0.00559 mg/mLALOGPS
logP5.18ALOGPS
logP4.64Chemaxon
logS-4.8ALOGPS
pKa (Strongest Acidic)12.8Chemaxon
pKa (Strongest Basic)-1.2Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area38.33 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity91.3 m3·mol-1Chemaxon
Polarizability34.92 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+0.9873
Caco-2 permeable+0.58
P-glycoprotein substrateNon-substrate0.5451
P-glycoprotein inhibitor INon-inhibitor0.5742
P-glycoprotein inhibitor IINon-inhibitor0.8496
Renal organic cation transporterNon-inhibitor0.7716
CYP450 2C9 substrateNon-substrate0.8006
CYP450 2D6 substrateNon-substrate0.7151
CYP450 3A4 substrateSubstrate0.6572
CYP450 1A2 substrateInhibitor0.9404
CYP450 2C9 inhibitorNon-inhibitor0.5637
CYP450 2D6 inhibitorNon-inhibitor0.8198
CYP450 2C19 inhibitorInhibitor0.8639
CYP450 3A4 inhibitorNon-inhibitor0.7205
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8542
Ames testNon AMES toxic0.7019
CarcinogenicityNon-carcinogens0.9176
BiodegradationNot ready biodegradable0.9865
Rat acute toxicity2.4020 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8
hERG inhibition (predictor II)Non-inhibitor0.6796
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dr-0089000000-e1eb29246a7b23b17e53
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gi0-0049000000-e640bba1461d3911cd32
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0091000000-0339bc3a924a7657eee9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00lr-9048000000-ba4608591e1bfdafaf3c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-9040000000-36736c809fd7108d1022
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-7290000000-aad712fcb1e7c94b7bd3
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]-172.12154
predicted
DeepCCS 1.0 (2019)
[M+H]+174.47954
predicted
DeepCCS 1.0 (2019)
[M+Na]+180.57268
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