Identification
Name6-CHLORO-4-(CYCLOHEXYLSULFANYL)-3-PROPYLQUINOLIN-2(1H)-ONE
Accession NumberDB07868
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: 335.891
Monoisotopic: 335.111062728
Chemical FormulaC18H22ClNOS
InChI KeyCLKFNGKDJYMUPK-UHFFFAOYSA-N
InChI
InChI=1S/C18H22ClNOS/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-(cyclohexylsulfanyl)-3-propyl-1,2-dihydroquinolin-2-one
SMILES
CCCC1=C(SC2CCCCC2)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 Solubility0.00281 mg/mLALOGPS
logP6.18ALOGPS
logP5.22ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)13.22ChemAxon
pKa (Strongest Basic)-0.97ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity97.43 m3·mol-1ChemAxon
Polarizability37.11 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9823
Caco-2 permeable+0.552
P-glycoprotein substrateNon-substrate0.5572
P-glycoprotein inhibitor INon-inhibitor0.7689
P-glycoprotein inhibitor IINon-inhibitor0.8141
Renal organic cation transporterNon-inhibitor0.7596
CYP450 2C9 substrateNon-substrate0.7054
CYP450 2D6 substrateNon-substrate0.7677
CYP450 3A4 substrateSubstrate0.5938
CYP450 1A2 substrateInhibitor0.8761
CYP450 2C9 inhibitorInhibitor0.6056
CYP450 2D6 inhibitorNon-inhibitor0.8159
CYP450 2C19 inhibitorInhibitor0.7434
CYP450 3A4 inhibitorInhibitor0.718
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7415
Ames testNon AMES toxic0.6377
CarcinogenicityNon-carcinogens0.9393
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.3744 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9517
hERG inhibition (predictor II)Non-inhibitor0.6076
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 organic compounds known as hydroquinolones. These are compounds containing a hydrogenated quinoline bearing a ketone group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassQuinolones and derivatives
Direct ParentHydroquinolones
Alternative ParentsChloroquinolines / Hydroquinolines / Alkylarylthioethers / Pyridinones / Vinylogous thioesters / Aryl chlorides / Benzenoids / Heteroaromatic compounds / Lactams / Azacyclic compounds
SubstituentsHaloquinoline / Dihydroquinolone / Chloroquinoline / Dihydroquinoline / Aryl thioether / Pyridinone / Alkylarylthioether / Pyridine / Aryl chloride / 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