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
-
Structure for 6-CHLORO-3-(3-METHYLISOXAZOL-5-YL)-4-PHENYLQUINOLIN-2(1H)-ONE (DB07202)
- Weight
-
Average: 336.772
米onoisotopic: 336.066555377 - Chemical Formula
- C19H13ClN2O2
- Synonyms
- Not Available
Pharmacology
- Indication
-
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning models
with 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 oncontraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support. - Pharmacodynamics
-
Not Available
- 米echanism of action
-
Target Actions Organism U米acrophage colony-stimulating factor 1 receptor Not Available Humans - Absorption
-
Not Available
- Volume of distribution
-
Not Available
- Protein binding
-
Not Available
- 米etabolism
- 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/ADRsBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug InteractionsLearn More" title="" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
-
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 byClassyfire
-
- 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
- 米olecular 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
- 一般引用
- 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 TrialsLearn More" title="" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
-
Phase Status Purpose Conditions Count
Pharmacoeconomics
- 米anufacturers
-
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毫克/毫升 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 米DDR-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
- 米ass Spec (NIST)
- Not Available
- Spectra
-
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available 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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insights and accelerate drug research.
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- Kind
- Protein
- Organism
- Humans
- 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
- 米acrophage colony-stimulating factor 1 receptor
- 分子量
- 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