Identification
Name6-CHLORO-4-(CYCLOHEXYLOXY)-3-ISOPROPYLQUINOLIN-2(1H)-ONE
Accession NumberDB07871
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 319.826
Monoisotopic: 319.13390666
Chemical FormulaC18H22ClNO2
InChI KeyOQCFORGSZJSAEL-UHFFFAOYSA-N
InChI
InChI=1S/C18H22ClNO2/c1-11(2)16-17(22-13-6-4-3-5-7-13)14-10-12(19)8-9-15(14)20-18(16)21/h8-11,13H,3-7H2,1-2H3,(H,20,21)
IUPAC Name
6-chloro-4-(cyclohexyloxy)-3-(propan-2-yl)-1,2-dihydroquinolin-2-one
SMILES
CC(C)C1=C(OC2CCCCC2)C2=CC(Cl)=CC=C2NC1=O
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Gag-Pol polyproteinProteinunknownNot AvailableHIV-1P04585 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00693 mg/mLALOGPS
logP5.01ALOGPS
logP4.49ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)12.78ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.33 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity91.25 m3·mol-1ChemAxon
Polarizability34.64 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+0.9842
Caco-2 permeable+0.6184
P-glycoprotein substrateNon-substrate0.6282
P-glycoprotein inhibitor INon-inhibitor0.6758
P-glycoprotein inhibitor IINon-inhibitor0.9106
Renal organic cation transporterNon-inhibitor0.7707
CYP450 2C9 substrateNon-substrate0.8182
CYP450 2D6 substrateNon-substrate0.7274
CYP450 3A4 substrateSubstrate0.7231
CYP450 1A2 substrateInhibitor0.9054
CYP450 2C9 inhibitorNon-inhibitor0.6782
CYP450 2D6 inhibitorNon-inhibitor0.8878
CYP450 2C19 inhibitorInhibitor0.8565
CYP450 3A4 inhibitorNon-inhibitor0.8338
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6156
Ames testNon AMES toxic0.6356
CarcinogenicityNon-carcinogens0.9074
BiodegradationNot ready biodegradable0.9865
Rat acute toxicity2.2681 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8862
hERG inhibition (predictor II)Non-inhibitor0.6876
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as hydroquinolones. These are compounds containing a hydrogenated quinoline bearing a ketone group.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassQuinolines and derivatives
Direct ParentHydroquinolones
Alternative ParentsChloroquinolines / Hydroquinolines / Pyridinones / Alkyl aryl ethers / Benzenoids / Aryl chlorides / Vinylogous esters / Heteroaromatic compounds / Lactams / Azacyclic compounds
SubstituentsDihydroquinolone / Haloquinoline / Chloroquinoline / Dihydroquinoline / Alkyl aryl ether / Pyridinone / Aryl chloride / Aryl halide / Pyridine / Benzenoid
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
HIV-1
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 spherical particles, recruiting the viral Env proteins, and packaging the genomic RNA via direct interactions with the RNA packaging sequence (Psi). Gag-Pol polyprotein may regulate its own translation, by...
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. [PubMed:10592235 ]
Drug created on September 15, 2010 15:26 / Updated on September 01, 2017 11:46