6-CHLORO-3-(3-METHYLISOXAZOL-5-YL)-4-PHENYLQUINOLIN-2(1H)-ONE
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Identification
- Generic Name
- 6-CHLORO-3-(3-METHYLISOXAZOL-5-YL)-4-PHENYLQUINOLIN-2(1H)-ONE
- DrugBank Accession Number
- DB07202
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 336.772
Monoisotopic: 336.066555377 - Chemical Formula
- C19H13ClN2O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMacrophage colony-stimulating factor 1 receptor Not Available Humans - 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 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
- 4-phenylpyridine / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Azole / Benzenoid / Chloroquinoline / Dihydroquinoline / Dihydroquinolone show 18 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
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11221386
- PubChem Substance
- 99443673
- ChemSpider
- 22376358
- BindingDB
- 17751
- ChEMBL
- CHEMBL257705
- ZINC
- ZINC000020149013
- PDBe Ligand
- 6C3
- PDB Entries
- 2i0v
Clinical Trials
- Clinical Trials
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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 0.0291 mg/mL ALOGPS logP 4.58 ALOGPS logP 3.72 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 12.77 Chemaxon pKa (Strongest Basic) 0.55 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 55.13 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 104 m3·mol-1 Chemaxon Polarizability 34.34 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9912 Caco-2 permeable + 0.5 P-glycoprotein substrate Non-substrate 0.7741 P-glycoprotein inhibitor I Non-inhibitor 0.7836 P-glycoprotein inhibitor II Non-inhibitor 0.8873 Renal organic cation transporter Non-inhibitor 0.8444 CYP450 2C9 substrate Non-substrate 0.8288 CYP450 2D6 substrate Non-substrate 0.8018 CYP450 3A4 substrate Substrate 0.6003 CYP450 1A2 substrate Inhibitor 0.9367 CYP450 2C9 inhibitor Non-inhibitor 0.6036 CYP450 2D6 inhibitor Non-inhibitor 0.8994 CYP450 2C19 inhibitor Inhibitor 0.655 CYP450 3A4 inhibitor Inhibitor 0.5273 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7653 Ames test Non AMES toxic 0.6908 Carcinogenicity Non-carcinogens 0.8122 Biodegradation Not ready biodegradable 0.9882 Rat acute toxicity 2.1427 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9501 hERG inhibition (predictor II) Non-inhibitor 0.8697
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4r-2129000000-165d5a261113a7844381 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0009000000-fc81bae87b459228849f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0009000000-4af9142f1304196290f5 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0009000000-2262f2f8716f9c7d3141 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0019000000-a4a98ef2cd219be83d05 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0049000000-9dfc9dfe21526f691c73 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-003u-2091000000-025848585b5dcc2897c5 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 180.26227 predictedDeepCCS 1.0 (2019) [M+H]+ 182.62025 predictedDeepCCS 1.0 (2019) [M+Na]+ 189.2723 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Tyrosine-protein kinase that acts as a 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 pro-inflammatory chemokines in response to IL34 and CSF1, and thereby plays an important role in innate immunity and in inflammatory processes. Plays an important role in the regulation of osteoclast proliferation and differentiation, the regulation of bone resorption, and is required for normal bone and tooth development. Required for normal male and female fertility, and for normal development of milk ducts and acinar structures in the mammary gland during pregnancy. Promotes reorganization of the actin cytoskeleton, regulates formation of membrane ruffles, cell adhesion and cell migration, and promotes cancer cell invasion. Activates several signaling pathways in response to ligand binding, including the ERK1/2 and the JNK pathway (PubMed:20504948, PubMed:30982609). Phosphorylates PIK3R1, PLCG2, GRB2, SLA2 and CBL. Activation of PLCG2 leads to the production of the cellular signaling molecules diacylglycerol and inositol 1,4,5-trisphosphate, that then lead to the activation of protein kinase C family members, especially PRKCD. Phosphorylation of PIK3R1, the regulatory subunit of phosphatidylinositol 3-kinase, leads to activation of the AKT1 signaling pathway. Activated CSF1R also mediates activation of the MAP kinases MAPK1/ERK2 and/or MAPK3/ERK1, and of the SRC family kinases SRC, FYN and YES1. Activated CSF1R transmits signals both via proteins that directly interact with phosphorylated tyrosine residues in its intracellular domain, or via adapter proteins, such as GRB2. Promotes activation of STAT family members STAT3, STAT5A and/or STAT5B. Promotes tyrosine phosphorylation of SHC1 and INPP5D/SHIP-1. Receptor signaling is down-regulated by protein phosphatases, such as INPP5D/SHIP-1, that dephosphorylate the receptor and its downstream effectors, and by rapid internalization of the activated receptor. In the central nervous system, may play a role in the development of microglia macrophages (PubMed:30982608)
- Specific Function
- ATP binding
- Gene Name
- CSF1R
- Uniprot ID
- P07333
- Uniprot Name
- Macrophage colony-stimulating factor 1 receptor
- Molecular Weight
- 107982.955 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 21:19 / Updated at June 12, 2020 16:52