4-[5-(3-IODO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-1H-IMIDAZOL-4-YL]-PYRIDINE

Identification

Generic Name
4-[5-(3-IODO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-1H-IMIDAZOL-4-YL]-PYRIDINE
DrugBank Accession Number
DB07607
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 485.341
Monoisotopic: 485.005876259
Chemical Formula
C21H16IN3OS
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
Phenyl sulfoxides / 2,4,5-trisubstituted imidazoles / Iodobenzenes / Pyridines and derivatives / Aryl iodides / Heteroaromatic compounds / Sulfoxides / Sulfinyl compounds / Azacyclic compounds / Organopnictogen compounds
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Substituents
2,4,5-trisubstituted-imidazole / 2-phenylimidazole / 4-phenylimidazole / 5-phenylimidazole / Aromatic heteromonocyclic compound / Aryl halide / Aryl iodide / Azacycle / Benzenoid / Halobenzene
show 17 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
RXDZANYWRNIAOR-HHHXNRCGSA-N
InChI
InChI=1S/C21H16IN3OS/c1-27(26)18-7-5-15(6-8-18)21-24-19(14-9-11-23-12-10-14)20(25-21)16-3-2-4-17(22)13-16/h2-13H,1H3,(H,24,25)/t27-/m1/s1
IUPAC Name
4-[5-(3-iodophenyl)-2-{4-[(R)-methanesulfinyl]phenyl}-1H-imidazol-4-yl]pyridine
SMILES
C[S@@](=O)C1=CC=C(C=C1)C1=NC(=C(N1)C1=CC(I)=CC=C1)C1=CC=NC=C1

References

General References
Not Available
PubChem Compound
9543437
PubChem Substance
99444078
ChemSpider
7822400
ZINC
ZINC000002386760
PDBe Ligand
D13
PDB Entries
1ian

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 Solubility0.0208 mg/mLALOGPS
logP3.99ALOGPS
logP3.92ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)11.8ChemAxon
pKa (Strongest Basic)4.89ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area58.64 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity129.46 m3·mol-1ChemAxon
Polarizability45.36 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9898
Blood Brain Barrier+0.9204
Caco-2 permeable+0.5721
P-glycoprotein substrateNon-substrate0.7622
P-glycoprotein inhibitor INon-inhibitor0.7442
P-glycoprotein inhibitor IINon-inhibitor0.9811
Renal organic cation transporterNon-inhibitor0.7412
CYP450 2C9 substrateNon-substrate0.7418
CYP450 2D6 substrateNon-substrate0.7594
CYP450 3A4 substrateNon-substrate0.6132
CYP450 1A2 substrateInhibitor0.8735
CYP450 2C9 inhibitorInhibitor0.8234
CYP450 2D6 inhibitorNon-inhibitor0.9042
CYP450 2C19 inhibitorNon-inhibitor0.8125
CYP450 3A4 inhibitorInhibitor0.8373
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8567
Ames testNon AMES toxic0.6261
CarcinogenicityNon-carcinogens0.858
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.4689 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9621
hERG inhibition (predictor II)Non-inhibitor0.8382
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 21:24 / Updated at June 12, 2020 16:52