4-(2-HYDROXYBENZYLAMINO)-N-(3-(4-FLUOROPHENOXY)PHENYL)PIPERIDINE-1-SULFONAMIDE
Identification
- Name
- 4-(2-HYDROXYBENZYLAMINO)-N-(3-(4-FLUOROPHENOXY)PHENYL)PIPERIDINE-1-SULFONAMIDE
- Accession Number
- DB04632
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 4-(2-HYDROXYBENZYLAMINO)-N-(3-(4-FLUOROPHENOXY)PHENYL)PIPERIDINE-1-SULFONAMIDE (DB04632)
- Weight
- Average: 471.544
Monoisotopic: 471.16280523 - Chemical Formula
- C24H26FN3O4S
- Synonyms
- Not Available
Pharmacology
- Indication
- Not Available
- Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
Learn More- 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
Learn about our commercial Adverse Effects data.
Learn More- Toxicity
- Not Available
- Affected organisms
- 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 diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Diphenylethers
- Direct Parent
- Diphenylethers
- Alternative Parents
- Diarylethers / Sulfanilides / Phenylmethylamines / Phenoxy compounds / Phenol ethers / Benzylamines / 1-hydroxy-2-unsubstituted benzenoids / 1-hydroxy-4-unsubstituted benzenoids / Aminopiperidines / Aralkylamines show 9 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / 4-aminopiperidine / Amine / Aralkylamine / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzylamine show 25 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- organofluorine compound, piperidinesulfonamide (CHEBI:40984)
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- JHHBGNIRSUTQAS-UHFFFAOYSA-N
- InChI
- InChI=1S/C24H26FN3O4S/c25-19-8-10-22(11-9-19)32-23-6-3-5-21(16-23)27-33(30,31)28-14-12-20(13-15-28)26-17-18-4-1-2-7-24(18)29/h1-11,16,20,26-27,29H,12-15,17H2
- IUPAC Name
- N-[3-(4-fluorophenoxy)phenyl]-4-{[(2-hydroxyphenyl)methyl]amino}piperidine-1-sulfonamide
- SMILES
- OC1=C(CNC2CCN(CC2)S(=O)(=O)NC2=CC(OC3=CC=C(F)C=C3)=CC=C2)C=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5287728
- PubChem Substance
- 46508738
- ChemSpider
- 4450038
- BindingDB
- 50174088
- ChEMBL
- CHEMBL197277
- ZINC
- ZINC000012504443
- PDBe Ligand
- B11
- PDB Entries
- 1zz2
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 0.028 mg/mL ALOGPS logP 3.37 ALOGPS logP 1.86 ChemAxon logS -4.2 ALOGPS pKa (Strongest Acidic) 8.1 ChemAxon pKa (Strongest Basic) 11 ChemAxon Physiological Charge 1 ChemAxon Hydrogen Acceptor Count 5 ChemAxon Hydrogen Donor Count 3 ChemAxon Polar Surface Area 90.9 Å2 ChemAxon Rotatable Bond Count 6 ChemAxon Refractivity 124.52 m3·mol-1 ChemAxon Polarizability 47.59 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 Yes ChemAxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.6913 Blood Brain Barrier - 0.5245 Caco-2 permeable - 0.6329 P-glycoprotein substrate Substrate 0.6453 P-glycoprotein inhibitor I Inhibitor 0.7423 P-glycoprotein inhibitor II Inhibitor 0.6209 Renal organic cation transporter Non-inhibitor 0.751 CYP450 2C9 substrate Non-substrate 0.6955 CYP450 2D6 substrate Non-substrate 0.8029 CYP450 3A4 substrate Non-substrate 0.5263 CYP450 1A2 substrate Non-inhibitor 0.7817 CYP450 2C9 inhibitor Non-inhibitor 0.6034 CYP450 2D6 inhibitor Non-inhibitor 0.7539 CYP450 2C19 inhibitor Non-inhibitor 0.6205 CYP450 3A4 inhibitor Non-inhibitor 0.6397 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5742 Ames test Non AMES toxic 0.6112 Carcinogenicity Non-carcinogens 0.795 Biodegradation Not ready biodegradable 0.9307 Rat acute toxicity 2.4479 LD50, mol/kg Not applicable hERG inhibition (predictor I) Strong inhibitor 0.6697 hERG inhibition (predictor II) Inhibitor 0.8418
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
- 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
- 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 11, 2007 11:49 / Updated on June 12, 2020 10:52