2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine

Identification

Name
2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine
Accession Number
DB07942
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: 257.2382
Monoisotopic: 257.076453713
Chemical Formula
C14H9F2N3
InChI Key
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UMitogen-activated protein kinase 14Not 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
42647299
PubChem Substance
99444413
ChemSpider
25057512
HET
I46
PDB Entries
2yis / 2yiw / 3hl7 / 3hll / 3hp2 / 3hp5 / 3k3i / 3k3j

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 Solubility0.026 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 RuleNoChemAxon
MDDR-like RuleNoChemAxon
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)

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 phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Pyrazoles
Direct Parent
Phenylpyrazoles
Alternative Parents
Fluorobenzenes / 2-halopyridines / Aryl fluorides / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organofluorides / Hydrocarbon derivatives
Substituents
Phenylpyrazole / Fluorobenzene / Halobenzene / 2-halopyridine / Benzenoid / Pyridine / Aryl fluoride / Monocyclic benzene moiety / Aryl halide / Heteroaromatic compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not 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 cellu...
Gene Name
MAPK14
Uniprot ID
Q16539
Uniprot Name
Mitogen-activated protein kinase 14
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]

Drug created on September 15, 2010 15:27 / Updated on December 01, 2017 15:58