(4-fluorophenyl)(pyridin-4-yl)methanone
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Identification
- Generic Name
- (4-fluorophenyl)(pyridin-4-yl)methanone
- DrugBank Accession Number
- DB06917
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 201.1964
Monoisotopic: 201.058992088 - Chemical Formula
- C12H8FNO
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ALeukotriene A-4 hydrolase inhibitorHumans - 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
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- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- 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 by Classyfire
- Description
- This compound belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbonyl compounds
- Direct Parent
- Aryl-phenylketones
- Alternative Parents
- Pyridinecarboxylic acids and derivatives / Benzoyl derivatives / Fluorobenzenes / Aryl fluorides / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organofluorides / Organic oxides show 1 more
- Substituents
- Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Aryl-phenylketone / Azacycle / Benzenoid / Benzoyl / Fluorobenzene / Halobenzene / Heteroaromatic compound show 11 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- J88AAY34QE
- CAS number
- Not Available
- InChI Key
- WTRWBYGUMQEFFI-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H8FNO/c13-11-3-1-9(2-4-11)12(15)10-5-7-14-8-6-10/h1-8H
- IUPAC Name
- 4-(4-fluorobenzoyl)pyridine
- SMILES
- FC1=CC=C(C=C1)C(=O)C1=CC=NC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 7023019
- PubChem Substance
- 99443388
- ChemSpider
- 5385890
- BindingDB
- 50294173
- ChEMBL
- CHEMBL563196
- ZINC
- ZINC000002583439
- PDBe Ligand
- 22F
Clinical Trials
- Clinical Trials
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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
Property Value Source Water Solubility 0.547 mg/mL ALOGPS logP 2 ALOGPS logP 2.36 Chemaxon logS -2.6 ALOGPS pKa (Strongest Basic) 3.18 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 29.96 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 54.69 m3·mol-1 Chemaxon Polarizability 19.56 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9946 Blood Brain Barrier + 0.994 Caco-2 permeable + 0.869 P-glycoprotein substrate Non-substrate 0.7721 P-glycoprotein inhibitor I Non-inhibitor 0.8852 P-glycoprotein inhibitor II Non-inhibitor 0.9727 Renal organic cation transporter Non-inhibitor 0.7583 CYP450 2C9 substrate Non-substrate 0.8701 CYP450 2D6 substrate Non-substrate 0.8805 CYP450 3A4 substrate Non-substrate 0.733 CYP450 1A2 substrate Inhibitor 0.9314 CYP450 2C9 inhibitor Non-inhibitor 0.7123 CYP450 2D6 inhibitor Non-inhibitor 0.8338 CYP450 2C19 inhibitor Inhibitor 0.8055 CYP450 3A4 inhibitor Inhibitor 0.5404 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6531 Ames test Non AMES toxic 0.8671 Carcinogenicity Non-carcinogens 0.8538 Biodegradation Not ready biodegradable 0.9125 Rat acute toxicity 2.2661 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9274 hERG inhibition (predictor II) Non-inhibitor 0.8188
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00di-7920000000-3a5ae803d29d31fea4af Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0090000000-19c759861196295a551a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0zfr-0590000000-0d78b2f116c1a8cd2a13 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0090000000-31b431928a00a20a5c64 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-4900000000-4126d633ce187a78763a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-6090000000-69a655fa223ff1bf9a90 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00e9-0900000000-0a5d50a8e121876e8da4 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 146.62236 predictedDeepCCS 1.0 (2019) [M+H]+ 149.01793 predictedDeepCCS 1.0 (2019) [M+Na]+ 154.93047 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsLeukotriene A-4 hydrolase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Bifunctional zinc metalloenzyme that comprises both epoxide hydrolase (EH) and aminopeptidase activities. Acts as an epoxide hydrolase to catalyze the conversion of LTA4 to the pro-inflammatory mediator leukotriene B4 (LTB4) (PubMed:11917124, PubMed:12207002, PubMed:15078870, PubMed:18804029, PubMed:1897988, PubMed:1975494, PubMed:2244921). Has also aminopeptidase activity, with high affinity for N-terminal arginines of various synthetic tripeptides (PubMed:18804029, PubMed:20813919). In addition to its pro-inflammatory EH activity, may also counteract inflammation by its aminopeptidase activity, which inactivates by cleavage another neutrophil attractant, the tripeptide Pro-Gly-Pro (PGP), a bioactive fragment of collagen generated by the action of matrix metalloproteinase-9 (MMP9) and prolylendopeptidase (PREPL) (PubMed:20813919, PubMed:24591641). Involved also in the biosynthesis of resolvin E1 and 18S-resolvin E1 from eicosapentaenoic acid, two lipid mediators that show potent anti-inflammatory and pro-resolving actions (PubMed:21206090)
- Specific Function
- aminopeptidase activity
- Gene Name
- LTA4H
- Uniprot ID
- P09960
- Uniprot Name
- Leukotriene A-4 hydrolase
- Molecular Weight
- 69284.64 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]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at September 15, 2010 21:17 / Updated at August 26, 2024 19:22