Identification
Name6-CHLORO-3-(3-METHYLISOXAZOL-5-YL)-4-PHENYLQUINOLIN-2(1H)-ONE
Accession NumberDB07202
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: 336.772
Monoisotopic: 336.066555377
Chemical FormulaC19H13ClN2O2
InChI KeyQINNOQKHPLWGBK-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
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Macrophage colony-stimulating factor 1 receptorProteinunknownNot AvailableHumanP07333 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 Solubility0.0291 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
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassQuinolines and derivatives
Direct ParentPhenylquinolines
Alternative ParentsPhenylpyridines / Chloroquinolines / Hydroquinolones / Hydroquinolines / Pyridinones / Aryl chlorides / Benzene and substituted derivatives / Heteroaromatic compounds / Isoxazoles / Lactams
SubstituentsPhenylquinoline / 4-phenylpyridine / Haloquinoline / Dihydroquinolone / Chloroquinoline / Dihydroquinoline / Pyridinone / Aryl chloride / Aryl halide / Monocyclic benzene moiety
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot 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 cells, especially mononuclear phagocytes, such as macrophages and monocytes. Promotes the release of proinflammatory chemokines in response to IL34 and CSF1, and thereby plays an important role in inn...
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 June 11, 2017 21:06