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Identification
Name4-(2-HYDROXYBENZYLAMINO)-N-(3-(4-FLUOROPHENOXY)PHENYL)PIPERIDINE-1-SULFONAMIDE
Accession NumberDB04632
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
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: 471.544
Monoisotopic: 471.16280523
Chemical FormulaC24H26FN3O4S
InChI KeyJHHBGNIRSUTQAS-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
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Mitogen-activated protein kinase 14ProteinunknownNot AvailableHumanQ16539 details
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
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.6913
Blood Brain Barrier-0.5245
Caco-2 permeable-0.6329
P-glycoprotein substrateSubstrate0.6453
P-glycoprotein inhibitor IInhibitor0.7423
P-glycoprotein inhibitor IIInhibitor0.6209
Renal organic cation transporterNon-inhibitor0.751
CYP450 2C9 substrateNon-substrate0.6955
CYP450 2D6 substrateNon-substrate0.8029
CYP450 3A4 substrateNon-substrate0.5263
CYP450 1A2 substrateNon-inhibitor0.7817
CYP450 2C9 inhibitorNon-inhibitor0.6034
CYP450 2D6 inhibitorNon-inhibitor0.7539
CYP450 2C19 inhibitorNon-inhibitor0.6205
CYP450 3A4 inhibitorNon-inhibitor0.6397
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5742
Ames testNon AMES toxic0.6112
CarcinogenicityNon-carcinogens0.795
BiodegradationNot ready biodegradable0.9307
Rat acute toxicity2.4479 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.6697
hERG inhibition (predictor II)Inhibitor0.8418
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 Solubility0.028 mg/mLALOGPS
logP3.37ALOGPS
logP1.86ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)8.1ChemAxon
pKa (Strongest Basic)11ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area90.9 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity124.52 m3·mol-1ChemAxon
Polarizability47.59 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis 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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylethers
Direct ParentDiphenylethers
Alternative Parents
Substituents
  • Diphenylether
  • Diaryl ether
  • Sulfanilide
  • Phenylmethylamine
  • Benzylamine
  • Aralkylamine
  • Phenol
  • Halobenzene
  • Fluorobenzene
  • 4-aminopiperidine
  • Piperidine
  • Sulfuric acid diamide
  • Aryl halide
  • Aryl fluoride
  • Organic sulfuric acid or derivatives
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Ether
  • Secondary aliphatic amine
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot 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. 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 September 11, 2007 11:49 / Updated on August 17, 2016 12:24