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Identification
Name2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine
Accession NumberDB07942
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 257.2382
Monoisotopic: 257.076453713
Chemical FormulaC14H9F2N3
InChI KeyInChIKey=YJCHZVXSPFPKMX-UHFFFAOYSA-N
InChI
InChI=1S/C14H9F2N3/c15-11-3-1-9(2-4-11)12-8-18-19-14(12)10-5-6-17-13(16)7-10/h1-8H,(H,18,19)
IUPAC Name
2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine
SMILES
FC1=CC=C(C=C1)C1=CNN=C1C1=CC(F)=NC=C1
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassPyrazoles
Direct ParentPhenylpyrazoles
Alternative Parents
Substituents
  • Phenylpyrazole
  • Halobenzene
  • Fluorobenzene
  • Benzenoid
  • Pyridine
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl fluoride
  • Heteroaromatic compound
  • Azacycle
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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+0.9876
Caco-2 permeable+0.6051
P-glycoprotein substrateNon-substrate0.8479
P-glycoprotein inhibitor INon-inhibitor0.7532
P-glycoprotein inhibitor IINon-inhibitor0.9628
Renal organic cation transporterNon-inhibitor0.7575
CYP450 2C9 substrateNon-substrate0.879
CYP450 2D6 substrateNon-substrate0.8731
CYP450 3A4 substrateNon-substrate0.6445
CYP450 1A2 substrateInhibitor0.9295
CYP450 2C9 inhibitorInhibitor0.5591
CYP450 2D6 inhibitorNon-inhibitor0.8555
CYP450 2C19 inhibitorInhibitor0.6893
CYP450 3A4 inhibitorInhibitor0.7556
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9071
Ames testNon AMES toxic0.5524
CarcinogenicityNon-carcinogens0.8021
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.1849 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.972
hERG inhibition (predictor II)Non-inhibitor0.819
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 Solubility0.026 mg/mLALOGPS
logP3.37ALOGPS
logP3.42ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)14.98ChemAxon
pKa (Strongest Basic)1.69ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area41.57 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity68.94 m3·mol-1ChemAxon
Polarizability23.64 Å3ChemAxon
Number of Rings3ChemAxon
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 EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Protein serine/threonine kinase activity
Specific Function:
Serine/threonine kinase which acts as an essential component of the MAP kinase signal transduction pathway. MAPK14 is one of the four p38 MAPKs which play an important role in the cascades of cellular responses evoked by extracellular stimuli such as proinflammatory cytokines or physical stress leading to direct activation of transcription factors. Accordingly, p38 MAPKs phosphorylate a broad r...
Gene Name:
MAPK14
Uniprot ID:
Q16539
Molecular Weight:
41292.885 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 September 15, 2010 15:27 / Updated on September 16, 2013 18:08