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Identification
NameInhibitor of P38 Kinase
Accession NumberDB01953  (EXPT01988)
TypeSmall Molecule
GroupsExperimental
Description

Inhibitor of P38 Kinase is a solid. This compound belongs to the indoles. These are compounds containing an indole moiety, which consists of a pyrrole ring fused to benzene to form 2,3-benzopyrrole. This drug is known to target mitogen-activated protein kinase 14.

Structure
Thumb
SynonymsNot Available
External Identifiers 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
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 222.2851
Monoisotopic: 222.115698458
Chemical FormulaC15H14N2
InChI KeyInChIKey=UUEYCHLWAOBOHG-UHFFFAOYSA-N
InChI
InChI=1S/C15H14N2/c1-2-4-15-14(3-1)13(11-17-15)6-5-12-7-9-16-10-8-12/h1-4,7-11,17H,5-6H2
IUPAC Name
3-[2-(pyridin-4-yl)ethyl]-1H-indole
SMILES
C(CC1=CC=NC=C1)C1=CNC2=CC=CC=C12
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndoles
Direct ParentIndoles
Alternative Parents
Substituents
  • Indole
  • Benzenoid
  • Substituted pyrrole
  • Pyridine
  • Heteroaromatic compound
  • Pyrrole
  • Azacycle
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
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
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9902
Blood Brain Barrier+0.9925
Caco-2 permeable-0.7203
P-glycoprotein substrateNon-substrate0.6749
P-glycoprotein inhibitor INon-inhibitor0.854
P-glycoprotein inhibitor IINon-inhibitor0.7373
Renal organic cation transporterNon-inhibitor0.5385
CYP450 2C9 substrateNon-substrate0.8243
CYP450 2D6 substrateNon-substrate0.8113
CYP450 3A4 substrateNon-substrate0.7538
CYP450 1A2 substrateInhibitor0.9123
CYP450 2C9 inhibitorNon-inhibitor0.6115
CYP450 2D6 inhibitorInhibitor0.8575
CYP450 2C19 inhibitorNon-inhibitor0.5603
CYP450 3A4 inhibitorInhibitor0.6548
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7742
Ames testAMES toxic0.5343
CarcinogenicityNon-carcinogens0.975
BiodegradationNot ready biodegradable0.9746
Rat acute toxicity2.2477 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9002
hERG inhibition (predictor II)Non-inhibitor0.7863
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00869 mg/mLALOGPS
logP3.9ALOGPS
logP3.39ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)17.28ChemAxon
pKa (Strongest Basic)5.67ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area28.68 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity69.33 m3·mol-1ChemAxon
Polarizability25.21 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot 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. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
  3. 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 ]
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Drug created on June 13, 2005 07:24 / Updated on September 30, 2014 18:33