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Identification
Name4-(3-Pyridin-2-Yl-1h-Pyrazol-4-Yl)Quinoline
Accession NumberDB03921  (EXPT02712)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 272.304
Monoisotopic: 272.106196404
Chemical FormulaC17H12N4
InChI KeyInChIKey=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
Taxonomy
DescriptionThis 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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassNot Available
Direct ParentQuinolines and derivatives
Alternative Parents
Substituents
  • Quinoline
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Pyrazole
  • Azole
  • Azacycle
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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 RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

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. Transduces the TGFB1, TGFB2 and TGFB3 signal from the cell surface to the cytoplasm and is thus regulating a plethora of physiological and pathological processes including cell cycle arrest in epithelial...
Gene Name:
TGFBR1
Uniprot ID:
P36897
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 ]
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:23