Identification
- Generic Name
- 6-CHLORO-4-(CYCLOHEXYLOXY)-3-ISOPROPYLQUINOLIN-2(1H)-ONE
- DrugBank Accession Number
- DB07871
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 6-CHLORO-4-(CYCLOHEXYLOXY)-3-ISOPROPYLQUINOLIN-2(1H)-ONE (DB07871)
- Weight
- Average: 319.826
Monoisotopic: 319.13390666 - Chemical Formula
- C18H22ClNO2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGag-Pol polyprotein Not 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.- 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 show 5 more
- 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
- OQCFORGSZJSAEL-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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 448729
- PubChem Substance
- 99444342
- ChemSpider
- 395443
- BindingDB
- 12079
- ChEMBL
- CHEMBL190170
- ZINC
- ZINC000018518455
- PDBe Ligand
- H20
- PDB Entries
- 1tl3
Clinical Trials
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
Property Value Source Water Solubility 0.00693 mg/mL ALOGPS logP 5.01 ALOGPS logP 4.49 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) 12.78 Chemaxon pKa (Strongest Basic) -1.2 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 38.33 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 91.25 m3·mol-1 Chemaxon Polarizability 34.62 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9842 Caco-2 permeable + 0.6184 P-glycoprotein substrate Non-substrate 0.6282 P-glycoprotein inhibitor I Non-inhibitor 0.6758 P-glycoprotein inhibitor II Non-inhibitor 0.9106 Renal organic cation transporter Non-inhibitor 0.7707 CYP450 2C9 substrate Non-substrate 0.8182 CYP450 2D6 substrate Non-substrate 0.7274 CYP450 3A4 substrate Substrate 0.7231 CYP450 1A2 substrate Inhibitor 0.9054 CYP450 2C9 inhibitor Non-inhibitor 0.6782 CYP450 2D6 inhibitor Non-inhibitor 0.8878 CYP450 2C19 inhibitor Inhibitor 0.8565 CYP450 3A4 inhibitor Non-inhibitor 0.8338 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6156 Ames test Non AMES toxic 0.6356 Carcinogenicity Non-carcinogens 0.9074 Biodegradation Not ready biodegradable 0.9865 Rat acute toxicity 2.2681 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8862 hERG inhibition (predictor II) Non-inhibitor 0.6876
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
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
- 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