Identification
- Generic Name
- N-(tert-butyl)-4-[5-(pyridin-2-ylamino)quinolin-3-yl]benzenesulfonamide
- DrugBank Accession Number
- DB06933
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N-(tert-butyl)-4-[5-(pyridin-2-ylamino)quinolin-3-yl]benzenesulfonamide (DB06933)
- Weight
- Average: 432.538
Monoisotopic: 432.161996722 - Chemical Formula
- C24H24N4O2S
- 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 10 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 phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Quinolines and derivatives
- Sub Class
- Phenylquinolines
- Direct Parent
- Phenylquinolines
- Alternative Parents
- Phenylpyridines / Benzenesulfonamides / Benzenesulfonyl compounds / Aminopyridines and derivatives / Organosulfonamides / Imidolactams / Heteroaromatic compounds / Aminosulfonyl compounds / Secondary amines / Azacyclic compounds show 3 more
- Substituents
- 3-phenylpyridine / Amine / Aminopyridine / Aminosulfonyl compound / Aromatic heteropolycyclic compound / Azacycle / Benzenesulfonamide / Benzenesulfonyl group / Benzenoid / Heteroaromatic compound show 16 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- GJTCKUKIFXWJKG-UHFFFAOYSA-N
- InChI
- InChI=1S/C24H24N4O2S/c1-24(2,3)28-31(29,30)19-12-10-17(11-13-19)18-15-20-21(26-16-18)7-6-8-22(20)27-23-9-4-5-14-25-23/h4-16,28H,1-3H3,(H,25,27)
- IUPAC Name
- N-tert-butyl-4-{5-[(pyridin-2-yl)amino]quinolin-3-yl}benzene-1-sulfonamide
- SMILES
- CC(C)(C)NS(=O)(=O)C1=CC=C(C=C1)C1=CN=C2C=CC=C(NC3=CC=CC=N3)C2=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 16750106
- PubChem Substance
- 99443404
- ChemSpider
- 20581223
- BindingDB
- 50224009
- ChEMBL
- CHEMBL250409
- ZINC
- ZINC000016052735
- PDBe Ligand
- 255
- PDB Entries
- 2r9s
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 0.00112 mg/mL ALOGPS logP 3.99 ALOGPS logP 4.48 Chemaxon logS -5.6 ALOGPS pKa (Strongest Acidic) 10.14 Chemaxon pKa (Strongest Basic) 5.82 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 83.98 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 122.62 m3·mol-1 Chemaxon Polarizability 47.18 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9029 Caco-2 permeable + 0.5309 P-glycoprotein substrate Non-substrate 0.7832 P-glycoprotein inhibitor I Non-inhibitor 0.6472 P-glycoprotein inhibitor II Inhibitor 0.6701 Renal organic cation transporter Non-inhibitor 0.914 CYP450 2C9 substrate Non-substrate 0.7125 CYP450 2D6 substrate Non-substrate 0.83 CYP450 3A4 substrate Non-substrate 0.5973 CYP450 1A2 substrate Inhibitor 0.8123 CYP450 2C9 inhibitor Inhibitor 0.5413 CYP450 2D6 inhibitor Non-inhibitor 0.7832 CYP450 2C19 inhibitor Inhibitor 0.6445 CYP450 3A4 inhibitor Inhibitor 0.65 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8836 Ames test Non AMES toxic 0.7439 Carcinogenicity Non-carcinogens 0.8315 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.4013 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9617 hERG inhibition (predictor II) Non-inhibitor 0.7671
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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
- Map kinase kinase activity
- Specific Function
- Serine/threonine-protein kinase involved in various processes such as neuronal proliferation, differentiation, migration and programmed cell death. Extracellular stimuli such as proinflammatory cyt...
- Gene Name
- MAPK10
- Uniprot ID
- P53779
- Uniprot Name
- Mitogen-activated protein kinase 10
- Molecular Weight
- 52585.015 Da
References
- 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 21:17 / Updated at June 12, 2020 16:52