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

Identification

Name
6-CHLORO-4-(CYCLOHEXYLSULFINYL)-3-PROPYLQUINOLIN-2(1H)-ONE
Accession Number
DB07869
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 351.891
Monoisotopic: 351.10597735
Chemical Formula
C18H22ClNO2S
InChI Key
QRBUGQMJMFAHKS-HSZRJFAPSA-N
InChI
InChI=1S/C18H22ClNO2S/c1-2-6-14-17(23(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)/t23-/m1/s1
IUPAC Name
6-chloro-4-[(R)-cyclohexanesulfinyl]-3-propylquinolin-2-ol
SMILES
CCCC1=C(C2=C(C=CC(Cl)=C2)N=C1O)[[email protected]](=O)C1CCCCC1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UGag-Pol polyproteinNot AvailableHIV-1
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
9600414
PubChem Substance
99444340
ChemSpider
7874554
HET
H18
PDB Entries
1tl1

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.0376 mg/mLALOGPS
logP4.45ALOGPS
logP5.27ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)11.22ChemAxon
pKa (Strongest Basic)-0.18ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area50.19 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity96.64 m3·mol-1ChemAxon
Polarizability37.67 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9492
Caco-2 permeable-0.5374
P-glycoprotein substrateNon-substrate0.6622
P-glycoprotein inhibitor INon-inhibitor0.7071
P-glycoprotein inhibitor IINon-inhibitor0.9535
Renal organic cation transporterNon-inhibitor0.7785
CYP450 2C9 substrateNon-substrate0.7129
CYP450 2D6 substrateNon-substrate0.7851
CYP450 3A4 substrateSubstrate0.6164
CYP450 1A2 substrateInhibitor0.5994
CYP450 2C9 inhibitorInhibitor0.5546
CYP450 2D6 inhibitorNon-inhibitor0.8327
CYP450 2C19 inhibitorInhibitor0.6156
CYP450 3A4 inhibitorInhibitor0.873
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6679
Ames testNon AMES toxic0.6299
CarcinogenicityNon-carcinogens0.8657
BiodegradationNot ready biodegradable0.9825
Rat acute toxicity2.5053 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9077
hERG inhibition (predictor II)Non-inhibitor0.6917
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Classification
Not classified

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 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. [PubMed:10592235]

Drug created on September 15, 2010 15:26 / Updated on November 09, 2017 04:21