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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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
ULeukotriene A-4 hydrolaseNot AvailableHumans
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
Not Available
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
PubChem Compound
7023019
PubChem Substance
99443388
ChemSpider
5385890
BindingDB
50294173
ChEMBL
CHEMBL563196
ZINC
ZINC000002583439
PDBe Ligand
22F
PDB Entries
3fu0

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.547 mg/mLALOGPS
logP2ALOGPS
logP2.36Chemaxon
logS-2.6ALOGPS
pKa (Strongest Basic)3.18Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area29.96 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity54.69 m3·mol-1Chemaxon
Polarizability19.56 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9946
Blood Brain Barrier+0.994
Caco-2 permeable+0.869
P-glycoprotein substrateNon-substrate0.7721
P-glycoprotein inhibitor INon-inhibitor0.8852
P-glycoprotein inhibitor IINon-inhibitor0.9727
Renal organic cation transporterNon-inhibitor0.7583
CYP450 2C9 substrateNon-substrate0.8701
CYP450 2D6 substrateNon-substrate0.8805
CYP450 3A4 substrateNon-substrate0.733
CYP450 1A2 substrateInhibitor0.9314
CYP450 2C9 inhibitorNon-inhibitor0.7123
CYP450 2D6 inhibitorNon-inhibitor0.8338
CYP450 2C19 inhibitorInhibitor0.8055
CYP450 3A4 inhibitorInhibitor0.5404
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6531
Ames testNon AMES toxic0.8671
CarcinogenicityNon-carcinogens0.8538
BiodegradationNot ready biodegradable0.9125
Rat acute toxicity2.2661 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9274
hERG inhibition (predictor II)Non-inhibitor0.8188
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

Targets

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Details
1. Leukotriene A-4 hydrolase
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Epoxide hydrolase that catalyzes the final step in the biosynthesis of the proinflammatory mediator leukotriene B4. Has also aminopeptidase activity.
Gene Name
LTA4H
Uniprot ID
P09960
Uniprot Name
Leukotriene A-4 hydrolase
Molecular Weight
69284.64 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. [Article]

Drug created at September 15, 2010 21:17 / Updated at June 12, 2020 16:52