NAV

6-Chloro-4-[(R)-cyclohexylsulfinyl]-3-propyl-2(1H)-quinolinone

Identification

Generic Name
6-Chloro-4-[(R)-cyclohexylsulfinyl]-3-propyl-2(1H)-quinolinone
DrugBank Accession Number
DB07869
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 351.891
Monoisotopic: 351.10597735
Chemical Formula
C18H22ClNO2S
Synonyms
Not Available
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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 / Benzenoids / Aryl chlorides / Heteroaromatic compounds / Sulfoxides / Lactams / Sulfinyl compounds / Azacyclic compounds
show 6 more
Substituents
Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenoid / Chloroquinoline / Dihydroquinoline / Dihydroquinolone / Haloquinoline / Heteroaromatic compound
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
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-propyl-1,2-dihydroquinolin-2-one
SMILES
[H]N1C(=O)C(CCC)=C(C2=C1C=CC(Cl)=C2)[S@](=O)C1CCCCC1

References

General References
Not Available
PubChem Compound
9600414
PubChem Substance
99444340
ChemSpider
7874554
ZINC
ZINC000013585216
PDBe Ligand
H18
PDB Entries
1tl1

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 Solubility0.0374 mg/mLALOGPS
logP3.75ALOGPS
logP3.87Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)13.21Chemaxon
pKa (Strongest Basic)-0.99Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area46.17 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity98.87 m3·mol-1Chemaxon
Polarizability37.64 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
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/MSsplash10-0udi-0009000000-5ddf359acc0b63544d55
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uk9-0169000000-b9e586feb2d754c0bf3f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0309000000-db426423ddff4ee6e909
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0159-5901000000-29714c285cf9fa3d0fc2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gz9-1904000000-c309ff28dcfd23493cb9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f8i-5290000000-d680fc90357c6effc271
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]-177.78859
predicted
DeepCCS 1.0 (2019)
[M+H]+180.28117
predicted
DeepCCS 1.0 (2019)
[M+Na]+187.44235
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Gag-Pol polyprotein
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