4-(4-FLUOROPHENYL)-1-CYCLOROPROPYLMETHYL-5-(4-PYRIDYL)-IMIDAZOLE
Identification
- Name
- 4-(4-FLUOROPHENYL)-1-CYCLOROPROPYLMETHYL-5-(4-PYRIDYL)-IMIDAZOLE
- Accession Number
- DB08522
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 4-(4-FLUOROPHENYL)-1-CYCLOROPROPYLMETHYL-5-(4-PYRIDYL)-IMIDAZOLE (DB08522)
- Weight
- Average: 293.3381
Monoisotopic: 293.132825732 - Chemical Formula
- C18H16FN3
- Synonyms
- Not Available
Pharmacology
Accelerate your drug discovery research with the industry’s only fully connected ADMET dataset, ideal for:Accelerate your drug discovery research with our fully connected ADMET dataset- Indication
- Not Available
- Contraindications & Blackbox Warnings
Contraindications & Blackbox WarningsWith our commercial data, access important information on dangerous risks, contraindications, and adverse effects.Our Blackbox Warnings cover Risks, Contraindications, and Adverse Effects- 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
Reduce medical errorsand improve treatment outcomes with our comprehensive & structured data on drug adverse effects.Reduce medical errors & improve treatment outcomes with our adverse effects data- Toxicity
- Not Available
- Affected organisms
- 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
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
- External Links
- PubChem Compound
- 5171
- PubChem Substance
- 99444993
- ChemSpider
- 4984
- BindingDB
- 15237
- ChEMBL
- CHEMBL96741
- ZINC
- ZINC000002047872
- PDBe Ligand
- SB6
- PDB Entries
- 1bl6
Clinical Trials
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 0.00743 mg/mL ALOGPS logP 4.12 ALOGPS logP 3.38 ChemAxon logS -4.6 ALOGPS pKa (Strongest Basic) 5.5 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 2 ChemAxon Hydrogen Donor Count 0 ChemAxon Polar Surface Area 30.71 Å2 ChemAxon Rotatable Bond Count 4 ChemAxon Refractivity 83.69 m3·mol-1 ChemAxon Polarizability 30.69 Å3 ChemAxon Number of Rings 4 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 + 0.9815 Blood Brain Barrier + 0.9756 Caco-2 permeable + 0.5906 P-glycoprotein substrate Non-substrate 0.5695 P-glycoprotein inhibitor I Inhibitor 0.5563 P-glycoprotein inhibitor II Non-inhibitor 0.5101 Renal organic cation transporter Inhibitor 0.5851 CYP450 2C9 substrate Non-substrate 0.8354 CYP450 2D6 substrate Non-substrate 0.8104 CYP450 3A4 substrate Non-substrate 0.6531 CYP450 1A2 substrate Inhibitor 0.9095 CYP450 2C9 inhibitor Inhibitor 0.7432 CYP450 2D6 inhibitor Inhibitor 0.7019 CYP450 2C19 inhibitor Inhibitor 0.82 CYP450 3A4 inhibitor Inhibitor 0.6439 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9816 Ames test Non AMES toxic 0.5999 Carcinogenicity Non-carcinogens 0.9337 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.7995 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9197 hERG inhibition (predictor II) Inhibitor 0.8754
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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
- Molecular Weight
- 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. [PubMed:10592235]
Drug created on September 15, 2010 21:32 / Updated on June 12, 2020 16:52