Inhibitor of P38 Kinase

Identification

Name
Inhibitor of P38 Kinase
Accession Number
DB01953  (EXPT01988)
Type
Small Molecule
Groups
Experimental
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
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 222.2851
Monoisotopic: 222.115698458
Chemical Formula
C15H14N2
InChI Key
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UMitogen-activated protein kinase 14Not AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
27934
PubChem Substance
46506330
ChemSpider
25987
BindingDB
13346
ChEMBL
CHEMBL193156
HET
L12
PDB Entries
1w84

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.00869 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 RuleNoChemAxon
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)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
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

Taxonomy

Description
This compound belongs to the class of organic compounds known as 3-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Indoles and derivatives
Sub Class
Indoles
Direct Parent
3-alkylindoles
Alternative Parents
Substituted pyrroles / Pyridines and derivatives / Benzenoids / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
Substituents
3-alkylindole / Benzenoid / Substituted pyrrole / Pyridine / Heteroaromatic compound / Pyrrole / Azacycle / Organic nitrogen compound / Organopnictogen compound / Hydrocarbon derivative
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not 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 cellu...
Gene Name
MAPK14
Uniprot ID
Q16539
Uniprot Name
Mitogen-activated protein kinase 14
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]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 14:50