4-[4-(4-Fluorophenyl)-2-[4-[(R)-methylsulfinyl]phenyl]-1H-imidazol-5-yl]pyridine
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Identification
- Generic Name
- 4-[4-(4-Fluorophenyl)-2-[4-[(R)-methylsulfinyl]phenyl]-1H-imidazol-5-yl]pyridine
- DrugBank Accession Number
- DB08521
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 377.435
Monoisotopic: 377.099811044 - Chemical Formula
- C21H16FN3OS
- Synonyms
- Not Available
- External IDs
- (R)-SB-203580
- BIRB-203580, (R)-
- PB-203580, (R)-
- RWJ-64809, (R)-
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMitogen-activated protein kinase 14 Not Available Humans UMitogen-activated protein kinase 1 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. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- Phenyl sulfoxides / 2,4,5-trisubstituted imidazoles / Fluorobenzenes / Pyridines and derivatives / Aryl fluorides / Heteroaromatic compounds / Sulfoxides / Sulfinyl compounds / Azacyclic compounds / Organopnictogen compounds show 4 more
- Substituents
- 2,4,5-trisubstituted-imidazole / 2-phenylimidazole / 4-phenylimidazole / 5-phenylimidazole / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzenoid / Fluorobenzene show 17 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- WS78QR6DSV
- CAS number
- 652162-77-1
- InChI Key
- CDMGBJANTYXAIV-HHHXNRCGSA-N
- InChI
- InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)/t27-/m1/s1
- IUPAC Name
- 4-[4-(4-fluorophenyl)-2-{4-[(R)-methanesulfinyl]phenyl}-1H-imidazol-5-yl]pyridine
- SMILES
- C[S@@](=O)C1=CC=C(C=C1)C1=NC(=C(N1)C1=CC=NC=C1)C1=CC=C(F)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 40467016
- PubChem Substance
- 99444992
- ZINC
- ZINC000018274812
- PDBe Ligand
- SB2
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 0.0384 mg/mL ALOGPS logP 3.05 ALOGPS logP 3.14 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 11.91 Chemaxon pKa (Strongest Basic) 5.16 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 58.64 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 116.31 m3·mol-1 Chemaxon Polarizability 40 Å3 Chemaxon Number of Rings 4 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 + 0.939 Caco-2 permeable + 0.5801 P-glycoprotein substrate Non-substrate 0.755 P-glycoprotein inhibitor I Non-inhibitor 0.6921 P-glycoprotein inhibitor II Non-inhibitor 0.9771 Renal organic cation transporter Non-inhibitor 0.7472 CYP450 2C9 substrate Non-substrate 0.7651 CYP450 2D6 substrate Non-substrate 0.7585 CYP450 3A4 substrate Non-substrate 0.6061 CYP450 1A2 substrate Inhibitor 0.9107 CYP450 2C9 inhibitor Inhibitor 0.8949 CYP450 2D6 inhibitor Non-inhibitor 0.923 CYP450 2C19 inhibitor Non-inhibitor 0.9026 CYP450 3A4 inhibitor Inhibitor 0.7959 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8385 Ames test Non AMES toxic 0.6004 Carcinogenicity Non-carcinogens 0.8393 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.6309 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9723 hERG inhibition (predictor II) Non-inhibitor 0.8055
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0009000000-9cbc5e267f17b42d81b4 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0009000000-84814fcb435964a3d3bf Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0009000000-af8223ccaac7d84af931 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-1009000000-30ddc7a83c5beb48cf6b Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0029000000-8559bf9d1f6050a09ca3 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-9146000000-8e16d497e39648df9d67 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]- 188.85133 predictedDeepCCS 1.0 (2019) [M+H]+ 191.2469 predictedDeepCCS 1.0 (2019) [M+Na]+ 197.28107 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsMitogen-activated protein kinase 14
- 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. [Article]
2. DetailsMitogen-activated protein kinase 1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Rna polymerase ii carboxy-terminal domain kinase activity
- Specific Function
- Serine/threonine kinase which acts as an essential component of the MAP kinase signal transduction pathway. MAPK1/ERK2 and MAPK3/ERK1 are the 2 MAPKs which play an important role in the MAPK/ERK ca...
- Gene Name
- MAPK1
- Uniprot ID
- P28482
- Uniprot Name
- Mitogen-activated protein kinase 1
- Molecular Weight
- 41389.265 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 21:32 / Updated at June 12, 2020 16:52