Identification
- Generic Name
- 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine
- DrugBank Accession Number
- DB07942
- Background
-
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
-
Structure for 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine (DB07942)
- Weight
-
Average: 257.2382
Monoisotopic: 257.076453713 - Chemical Formula
- C14H9F2N3
- Synonyms
- Not Available
Pharmacology
- Indication
-
Not Available
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Avoid life-threatening adverse drug eventsImprove clinical decision support with information oncontraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support. - Pharmacodynamics
-
Not Available
- Mechanism of action
-
Target Actions Organism UMitogen-activated protein kinase 14 Not Available Humans - 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
- Adverse Effects
-
Improve decision support & research outcomesWith structured adverse effects data, including:blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data. - Toxicity
-
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRsBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug InteractionsLearn More" title="" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
-
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
-
Not Available
- Chemical TaxonomyProvided byClassyfire
-
- 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/烃德rivatives
- Substituents
- 2-halopyridine/Aromatic heteromonocyclic compound/Aryl fluoride/Aryl halide/Azacycle/Benzenoid/Fluorobenzene/Halobenzene/Heteroaromatic compound/烃德rivative
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- 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
References
- 一般引用
- Not Available
- External Links
-
- PubChem Compound
- 42647299
- PubChem Substance
- 99444413
- ChemSpider
- 25057512
- ZINC
- ZINC000053683300
- PDBe Ligand
- I46
- PDB Entries
- 2yis/2yiw/3hl7/3hll/3hp2/3hp5/3k3i/3k3j/6qdz/6qe1
Clinical Trials
- Clinical TrialsLearn More" title="" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
-
Phase Status Purpose Conditions Count
Pharmacoeconomics
- Manufacturers
-
Not Available
- Packagers
-
Not Available
- Dosage Forms
- Not Available
- 价格
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
-
Property Value Source Water Solubility 0.026 mg/mL ALOGPS logP 3.37 ALOGPS logP 3.42 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 14.98 Chemaxon pKa (Strongest Basic) 2.19 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 41.57 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 68.94 m3·mol-1 Chemaxon Polarizability 23.64 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
-
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9876 Caco-2 permeable + 0.6051 P-glycoprotein substrate Non-substrate 0.8479 P-glycoprotein inhibitor I Non-inhibitor 0.7532 P-glycoprotein inhibitor II Non-inhibitor 0.9628 Renal organic cation transporter Non-inhibitor 0.7575 CYP450 2C9 substrate Non-substrate 0.879 CYP450 2D6 substrate Non-substrate 0.8731 CYP450 3A4 substrate Non-substrate 0.6445 CYP450 1A2 substrate Inhibitor 0.9295 CYP450 2C9 inhibitor Inhibitor 0.5591 CYP450 2D6 inhibitor Non-inhibitor 0.8555 CYP450 2C19 inhibitor Inhibitor 0.6893 CYP450 3A4 inhibitor Inhibitor 0.7556 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9071 Ames test Non AMES toxic 0.5524 Carcinogenicity Non-carcinogens 0.8021 Biodegradation 没有准备好可生物降解 1.0 Rat acute toxicity 2.1849 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.972 hERG inhibition (predictor II) Non-inhibitor 0.819
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
-
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- 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
- 分子量
- 41292.885 Da
References
- 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. [Article]
Drug created at September 15, 2010 21:27 / Updated at June 12, 2020 16:52