Identification
- Generic Name
- Inhibitor of P38 Kinase
- DrugBank Accession Number
- DB01953
- Background
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.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Inhibitor of P38 Kinase (DB01953)
- Weight
- Average: 222.2851
Monoisotopic: 222.115698458 - Chemical Formula
- C15H14N2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMitogen-activated protein kinase 14 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.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 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 / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound / Pyridine
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 27934
- PubChem Substance
- 46506330
- ChemSpider
- 25987
- BindingDB
- 13346
- ChEMBL
- CHEMBL193156
- ZINC
- ZINC000000094256
- PDBe Ligand
- L12
- PDB Entries
- 1w84
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 0.00869 mg/mL ALOGPS logP 3.9 ALOGPS logP 3.39 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 17.28 Chemaxon pKa (Strongest Basic) 5.67 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 28.68 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 69.33 m3·mol-1 Chemaxon Polarizability 25.21 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9902 Blood Brain Barrier + 0.9925 Caco-2 permeable - 0.7203 P-glycoprotein substrate Non-substrate 0.6749 P-glycoprotein inhibitor I Non-inhibitor 0.854 P-glycoprotein inhibitor II Non-inhibitor 0.7373 Renal organic cation transporter Non-inhibitor 0.5385 CYP450 2C9 substrate Non-substrate 0.8243 CYP450 2D6 substrate Non-substrate 0.8113 CYP450 3A4 substrate Non-substrate 0.7538 CYP450 1A2 substrate Inhibitor 0.9123 CYP450 2C9 inhibitor Non-inhibitor 0.6115 CYP450 2D6 inhibitor Inhibitor 0.8575 CYP450 2C19 inhibitor Non-inhibitor 0.5603 CYP450 3A4 inhibitor Inhibitor 0.6548 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7742 Ames test AMES toxic 0.5343 Carcinogenicity Non-carcinogens 0.975 Biodegradation Not ready biodegradable 0.9746 Rat acute toxicity 2.2477 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9002 hERG inhibition (predictor II) Non-inhibitor 0.7863
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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. [Article]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52