3-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol
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Identification
- Generic Name
- 3-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol
- DrugBank Accession Number
- DB07969
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 388.3863
Monoisotopic: 388.151095865 - Chemical Formula
- C20H19F3N4O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UHepatocyte growth factor 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!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 n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazinanes
- Sub Class
- Piperazines
- Direct Parent
- N-arylpiperazines
- Alternative Parents
- Quinoxalines / Dialkylarylamines / 1-hydroxy-2-unsubstituted benzenoids / 1-hydroxy-4-unsubstituted benzenoids / Aminopyrazines / N-methylpiperazines / Imidolactams / Benzene and substituted derivatives / Heteroaromatic compounds / Trialkylamines show 6 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Alkyl fluoride / Alkyl halide / Amine / Aminopyrazine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Dialkylarylamine show 20 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
- QNCYYRHIUFGGJX-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H19F3N4O/c1-26-5-7-27(8-6-26)18-12-24-17-11-14(20(21,22)23)10-16(19(17)25-18)13-3-2-4-15(28)9-13/h2-4,9-12,28H,5-8H2,1H3
- IUPAC Name
- 3-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol
- SMILES
- CN1CCN(CC1)C1=NC2=C(C=C(C=C2N=C1)C(F)(F)F)C1=CC(O)=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 25113181
- PubChem Substance
- 99444440
- ChemSpider
- 24692249
- BindingDB
- 50265838
- ChEMBL
- CHEMBL462712
- ZINC
- ZINC000040873944
- PDBe Ligand
- IHX
- PDB Entries
- 3f66
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 0.113 mg/mL ALOGPS logP 3.53 ALOGPS logP 4.07 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 9.75 Chemaxon pKa (Strongest Basic) 7.48 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 52.49 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 101.33 m3·mol-1 Chemaxon Polarizability 37.84 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 + 0.8935 Caco-2 permeable + 0.5121 P-glycoprotein substrate Substrate 0.8139 P-glycoprotein inhibitor I Non-inhibitor 0.8292 P-glycoprotein inhibitor II Inhibitor 0.5609 Renal organic cation transporter Inhibitor 0.5358 CYP450 2C9 substrate Non-substrate 0.7908 CYP450 2D6 substrate Non-substrate 0.6265 CYP450 3A4 substrate Substrate 0.5245 CYP450 1A2 substrate Inhibitor 0.7711 CYP450 2C9 inhibitor Non-inhibitor 0.8577 CYP450 2D6 inhibitor Non-inhibitor 0.9179 CYP450 2C19 inhibitor Non-inhibitor 0.5235 CYP450 3A4 inhibitor Non-inhibitor 0.7877 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5185 Ames test Non AMES toxic 0.7687 Carcinogenicity Non-carcinogens 0.9301 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.7688 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6148 hERG inhibition (predictor II) Inhibitor 0.733
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0009000000-83404363e279322ad195 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0009000000-08e535b4ddf2d948563b Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0009000000-920beac1ecbcb7cfd9bc Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0009000000-898168d139933d50242e Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-08gi-0009000000-2244176293c21511a519 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-01b9-0009000000-a25e16f798575c110075 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]- 188.5381 predictedDeepCCS 1.0 (2019) [M+H]+ 190.8961 predictedDeepCCS 1.0 (2019) [M+Na]+ 197.86388 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsHepatocyte growth factor receptor
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein tyrosine kinase activity
- Specific Function
- Receptor tyrosine kinase that transduces signals from the extracellular matrix into the cytoplasm by binding to hepatocyte growth factor/HGF ligand. Regulates many physiological processes including...
- Gene Name
- MET
- Uniprot ID
- P08581
- Uniprot Name
- Hepatocyte growth factor receptor
- Molecular Weight
- 155540.035 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 21:27 / Updated at June 12, 2020 16:52