3-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol

Identification

Name
3-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol
Accession Number
DB07969
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 388.3863
Monoisotopic: 388.151095865
Chemical Formula
C20H19F3N4O
Synonyms
Not Available

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UHepatocyte growth factor receptorNot AvailableHumans
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
Learn about our commercial Adverse Effects data.
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Toxicity
Not Available
Affected organisms
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
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Substituents
1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Alkyl fluoride / Alkyl halide / Amine / Aminopyrazine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Dialkylarylamine
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Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
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
PubChem Compound
25113181
PubChem Substance
99444440
ChemSpider
24692249
BindingDB
50265838
ChEMBL
CHEMBL462712
ZINC
ZINC000040873944
PDBe Ligand
IHX
PDB Entries
3f66

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.113 mg/mLALOGPS
logP3.53ALOGPS
logP4.07ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)9.75ChemAxon
pKa (Strongest Basic)7.48ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area52.49 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity101.33 m3·mol-1ChemAxon
Polarizability37.84 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+0.8935
Caco-2 permeable+0.5121
P-glycoprotein substrateSubstrate0.8139
P-glycoprotein inhibitor INon-inhibitor0.8292
P-glycoprotein inhibitor IIInhibitor0.5609
Renal organic cation transporterInhibitor0.5358
CYP450 2C9 substrateNon-substrate0.7908
CYP450 2D6 substrateNon-substrate0.6265
CYP450 3A4 substrateSubstrate0.5245
CYP450 1A2 substrateInhibitor0.7711
CYP450 2C9 inhibitorNon-inhibitor0.8577
CYP450 2D6 inhibitorNon-inhibitor0.9179
CYP450 2C19 inhibitorNon-inhibitor0.5235
CYP450 3A4 inhibitorNon-inhibitor0.7877
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5185
Ames testNon AMES toxic0.7687
CarcinogenicityNon-carcinogens0.9301
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.7688 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6148
hERG inhibition (predictor II)Inhibitor0.733
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 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

Targets

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
  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 15:27 / Updated on June 12, 2020 10:52