6-{[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}quinoline

Identification

Name
6-{[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}quinoline
Accession Number
DB08584
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
WH8SQN09KJ
CAS number
Not Available
Weight
Average: 359.408
Monoisotopic: 359.095314141
Chemical Formula
C18H13N7S
InChI Key
BCZUAADEACICHN-UHFFFAOYSA-N
InChI
InChI=1S/C18H13N7S/c1-24-11-13(10-20-24)16-6-7-17-21-22-18(25(17)23-16)26-14-4-5-15-12(9-14)3-2-8-19-15/h2-11H,1H3
IUPAC Name
6-{[6-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}quinoline
SMILES
CN1C=C(C=N1)C1=NN2C(SC3=CC=C4N=CC=CC4=C3)=NN=C2C=C1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UHepatocyte growth factor receptorNot AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
24779724
PubChem Substance
99445055
ChemSpider
24608644
BindingDB
60589
ChEBI
90624
ChEMBL
CHEMBL1236107
HET
SX8
PDB Entries
3dkf / 3dkg

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.0177 mg/mLALOGPS
logP2.94ALOGPS
logP3.18ChemAxon
logS-4.3ALOGPS
pKa (Strongest Basic)4.26ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area73.79 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity123.74 m3·mol-1ChemAxon
Polarizability36.59 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9482
Caco-2 permeable+0.5877
P-glycoprotein substrateNon-substrate0.7519
P-glycoprotein inhibitor INon-inhibitor0.6715
P-glycoprotein inhibitor IINon-inhibitor0.8707
Renal organic cation transporterNon-inhibitor0.7001
CYP450 2C9 substrateNon-substrate0.7277
CYP450 2D6 substrateNon-substrate0.8469
CYP450 3A4 substrateNon-substrate0.6159
CYP450 1A2 substrateInhibitor0.9493
CYP450 2C9 inhibitorNon-inhibitor0.7441
CYP450 2D6 inhibitorNon-inhibitor0.9495
CYP450 2C19 inhibitorNon-inhibitor0.5554
CYP450 3A4 inhibitorNon-inhibitor0.6735
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6563
Ames testAMES toxic0.539
CarcinogenicityNon-carcinogens0.9293
BiodegradationNot ready biodegradable0.9958
Rat acute toxicity2.3146 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9395
hERG inhibition (predictor II)Non-inhibitor0.7985
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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
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

Taxonomy

Description
This compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.
Kingdom
Organic compounds
Super Class
Organosulfur compounds
Class
Thioethers
Sub Class
Aryl thioethers
Direct Parent
Diarylthioethers
Alternative Parents
Quinolines and derivatives / Triazolopyridazines / Thiophenol ethers / Pyridines and derivatives / Pyridazines and derivatives / Triazoles / Pyrazoles / Heteroaromatic compounds / Sulfenyl compounds / Azacyclic compounds
show 3 more
Substituents
Diarylthioether / Quinoline / Triazolopyridazine / Thiophenol ether / Pyridazine / Pyridine / Benzenoid / 1,2,4-triazole / Azole / Pyrazole
show 9 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
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 15:33 / Updated on December 01, 2017 16:06