4-(3-Pyridin-2-Yl-1h-Pyrazol-4-Yl)Quinoline

Identification

Name
4-(3-Pyridin-2-Yl-1h-Pyrazol-4-Yl)Quinoline
Accession Number
DB03921  (EXPT02712)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 272.304
Monoisotopic: 272.106196404
Chemical Formula
C17H12N4
InChI Key
IBCXZJCWDGCXQT-UHFFFAOYSA-N
InChI
InChI=1S/C17H12N4/c1-2-6-15-13(5-1)12(8-10-19-15)14-11-20-21-17(14)16-7-3-4-9-18-16/h1-11H,(H,20,21)
IUPAC Name
4-[3-(pyridin-2-yl)-1H-pyrazol-4-yl]quinoline
SMILES
N1C=C(C(=N1)C1=NC=CC=C1)C1=C2C=CC=CC2=NC=C1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UTGF-beta receptor type-1Not 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
447966
PubChem Substance
46505424
ChemSpider
394909
BindingDB
21492
ChEBI
91198
ChEMBL
CHEMBL261454
HET
PY1
PDB Entries
1py5

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 Solubility0.0273 mg/mLALOGPS
logP3.38ALOGPS
logP3.28ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)14.33ChemAxon
pKa (Strongest Basic)3.71ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.46 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity81.04 m3·mol-1ChemAxon
Polarizability28.69 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+0.9713
Caco-2 permeable-0.5359
P-glycoprotein substrateNon-substrate0.7452
P-glycoprotein inhibitor INon-inhibitor0.7563
P-glycoprotein inhibitor IINon-inhibitor0.9264
Renal organic cation transporterNon-inhibitor0.7496
CYP450 2C9 substrateNon-substrate0.8784
CYP450 2D6 substrateNon-substrate0.8902
CYP450 3A4 substrateNon-substrate0.6613
CYP450 1A2 substrateInhibitor0.9798
CYP450 2C9 inhibitorInhibitor0.5
CYP450 2D6 inhibitorNon-inhibitor0.7364
CYP450 2C19 inhibitorInhibitor0.5288
CYP450 3A4 inhibitorInhibitor0.7739
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.909
Ames testNon AMES toxic0.5497
CarcinogenicityNon-carcinogens0.8826
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.2434 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9528
hERG inhibition (predictor II)Non-inhibitor0.8435
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 quinolines and derivatives. These are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Quinolines and derivatives
Sub Class
Not Available
Direct Parent
Quinolines and derivatives
Alternative Parents
Pyridines and derivatives / Benzenoids / Pyrazoles / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
Substituents
Quinoline / Benzenoid / Pyridine / Heteroaromatic compound / Pyrazole / Azole / Azacycle / Organic nitrogen compound / Organopnictogen compound / Hydrocarbon derivative
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Details
1. TGF-beta receptor type-1
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Type ii transforming growth factor beta receptor binding
Specific Function
Transmembrane serine/threonine kinase forming with the TGF-beta type II serine/threonine kinase receptor, TGFBR2, the non-promiscuous receptor for the TGF-beta cytokines TGFB1, TGFB2 and TGFB3. Tra...
Gene Name
TGFBR1
Uniprot ID
P36897
Uniprot Name
TGF-beta receptor type-1
Molecular Weight
55959.18 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 June 13, 2005 07:24 / Updated on December 01, 2017 15:20