Identification
Name4-[5-(3-IODO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-1H-IMIDAZOL-4-YL]-PYRIDINE
Accession NumberDB07607
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 485.341
Monoisotopic: 485.005876259
Chemical FormulaC21H16IN3OS
InChI KeyRXDZANYWRNIAOR-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
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Mitogen-activated protein kinase 14ProteinunknownNot AvailableHumanQ16539 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassAzoles
Direct ParentPhenylimidazoles
Alternative ParentsPhenyl sulfoxides / 2,4,5-trisubstituted imidazoles / Iodobenzenes / Pyridines and derivatives / Aryl iodides / Heteroaromatic compounds / Sulfoxides / Sulfinyl compounds / Azacyclic compounds / Organopnictogen compounds
Substituents2-phenylimidazole / 5-phenylimidazole / 4-phenylimidazole / Phenyl sulfoxide / 2,4,5-trisubstituted-imidazole / Trisubstituted imidazole / Halobenzene / Iodobenzene / Benzenoid / Pyridine
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
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 cellular responses evoked by extracellular stimuli such as proinflammatory cytokines or physical stress leading to direct activation of transcription factors. Accordingly, p38 MAPKs phosphorylate a broad r...
Gene Name:
MAPK14
Uniprot ID:
Q16539
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. [PubMed:10592235 ]
Drug created on September 15, 2010 15:24 / Updated on June 11, 2017 21:09