6-CHLORO-3-(3-METHYLISOXAZOL-5-YL)-4-PHENYLQUINOLIN-2(1H)-ONE

Identification

Name
6-CHLORO-3-(3-METHYLISOXAZOL-5-YL)-4-PHENYLQUINOLIN-2(1H)-ONE
Accession Number
DB07202
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: 336.772
Monoisotopic: 336.066555377
Chemical Formula
C19H13ClN2O2
InChI Key
QINNOQKHPLWGBK-UHFFFAOYSA-N
InChI
InChI=1S/C19H13ClN2O2/c1-11-9-16(24-22-11)18-17(12-5-3-2-4-6-12)14-10-13(20)7-8-15(14)21-19(18)23/h2-10H,1H3,(H,21,23)
IUPAC Name
6-chloro-3-(3-methyl-1,2-oxazol-5-yl)-4-phenyl-1,2-dihydroquinolin-2-one
SMILES
CC1=NOC(=C1)C1=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UMacrophage colony-stimulating factor 1 receptorNot AvailableHuman
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
11221386
PubChem Substance
99443673
ChemSpider
22376358
BindingDB
17751
ChEMBL
CHEMBL257705
HET
6C3
PDB Entries
2i0v

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 Solubility0.0291 mg/mLALOGPS
logP4.58ALOGPS
logP3.72ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)12.77ChemAxon
pKa (Strongest Basic)0.55ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.13 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity104 m3·mol-1ChemAxon
Polarizability34.34 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9912
Caco-2 permeable+0.5
P-glycoprotein substrateNon-substrate0.7741
P-glycoprotein inhibitor INon-inhibitor0.7836
P-glycoprotein inhibitor IINon-inhibitor0.8873
Renal organic cation transporterNon-inhibitor0.8444
CYP450 2C9 substrateNon-substrate0.8288
CYP450 2D6 substrateNon-substrate0.8018
CYP450 3A4 substrateSubstrate0.6003
CYP450 1A2 substrateInhibitor0.9367
CYP450 2C9 inhibitorNon-inhibitor0.6036
CYP450 2D6 inhibitorNon-inhibitor0.8994
CYP450 2C19 inhibitorInhibitor0.655
CYP450 3A4 inhibitorInhibitor0.5273
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7653
Ames testNon AMES toxic0.6908
CarcinogenicityNon-carcinogens0.8122
BiodegradationNot ready biodegradable0.9882
Rat acute toxicity2.1427 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9501
hERG inhibition (predictor II)Non-inhibitor0.8697
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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
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

Description
This compound belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Quinolines and derivatives
Sub Class
Phenylquinolines
Direct Parent
Phenylquinolines
Alternative Parents
Phenylpyridines / Chloroquinolines / Hydroquinolones / Hydroquinolines / Pyridinones / Aryl chlorides / Benzene and substituted derivatives / Heteroaromatic compounds / Isoxazoles / Lactams
show 8 more
Substituents
Phenylquinoline / 4-phenylpyridine / Haloquinoline / Dihydroquinolone / Chloroquinoline / Dihydroquinoline / Pyridinone / Aryl chloride / Aryl halide / Monocyclic benzene moiety
show 18 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Protein homodimerization activity
Specific Function
Tyrosine-protein kinase that acts as cell-surface receptor for CSF1 and IL34 and plays an essential role in the regulation of survival, proliferation and differentiation of hematopoietic precursor ...
Gene Name
CSF1R
Uniprot ID
P07333
Uniprot Name
Macrophage colony-stimulating factor 1 receptor
Molecular Weight
107982.955 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 15:19 / Updated on December 01, 2017 15:47