4-(4-FLUOROPHENYL)-1-CYCLOROPROPYLMETHYL-5-(4-PYRIDYL)-IMIDAZOLE

Identification

Generic Name
4-(4-FLUOROPHENYL)-1-CYCLOROPROPYLMETHYL-5-(4-PYRIDYL)-IMIDAZOLE
DrugBank Accession Number
DB08522
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 293.3381
Monoisotopic: 293.132825732
Chemical Formula
C18H16FN3
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
UMitogen-activated protein kinase 14Not 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 phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Imidazoles
Direct Parent
Phenylimidazoles
Alternative Parents
Fluorobenzenes / Pyridines and derivatives / N-substituted imidazoles / Aryl fluorides / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organofluorides / Hydrocarbon derivatives
Substituents
4-phenylimidazole / 5-phenylimidazole / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzenoid / Fluorobenzene / Halobenzene / Heteroaromatic compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
ROKOFZNQCIIJMI-UHFFFAOYSA-N
InChI
InChI=1S/C18H16FN3/c19-16-5-3-14(4-6-16)17-18(15-7-9-20-10-8-15)22(12-21-17)11-13-1-2-13/h3-10,12-13H,1-2,11H2
IUPAC Name
4-[1-(cyclopropylmethyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyridine
SMILES
FC1=CC=C(C=C1)C1=C(N(CC2CC2)C=N1)C1=CC=NC=C1

References

General References
Not Available
PubChem Compound
5171
PubChem Substance
99444993
ChemSpider
4984
BindingDB
15237
ChEMBL
CHEMBL96741
ZINC
ZINC000002047872
PDBe Ligand
SB6
PDB Entries
1bl6

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 Solubility0.00743 mg/mLALOGPS
logP4.12ALOGPS
logP3.38Chemaxon
logS-4.6ALOGPS
pKa (Strongest Basic)5.3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area30.71 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity83.69 m3·mol-1Chemaxon
Polarizability30.69 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9815
Blood Brain Barrier+0.9756
Caco-2 permeable+0.5906
P-glycoprotein substrateNon-substrate0.5695
P-glycoprotein inhibitor IInhibitor0.5563
P-glycoprotein inhibitor IINon-inhibitor0.5101
Renal organic cation transporterInhibitor0.5851
CYP450 2C9 substrateNon-substrate0.8354
CYP450 2D6 substrateNon-substrate0.8104
CYP450 3A4 substrateNon-substrate0.6531
CYP450 1A2 substrateInhibitor0.9095
CYP450 2C9 inhibitorInhibitor0.7432
CYP450 2D6 inhibitorInhibitor0.7019
CYP450 2C19 inhibitorInhibitor0.82
CYP450 3A4 inhibitorInhibitor0.6439
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9816
Ames testNon AMES toxic0.5999
CarcinogenicityNon-carcinogens0.9337
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.7995 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9197
hERG inhibition (predictor II)Inhibitor0.8754
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 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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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
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. [Article]

Drug created at September 15, 2010 21:32 / Updated at June 12, 2020 16:52