N-(PARA-GLUTARAMIDOPHENYL-ETHYL)-PIPERIDINIUM-N-OXIDE
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Identification
- Generic Name
- N-(PARA-GLUTARAMIDOPHENYL-ETHYL)-PIPERIDINIUM-N-OXIDE
- DrugBank Accession Number
- DB08289
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 334.41
Monoisotopic: 334.18925733 - Chemical Formula
- C18H26N2O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UIg kappa chain C region 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. View sample adverse effects data in our new Data Library!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 anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Anilides
- Direct Parent
- Anilides
- Alternative Parents
- N-arylamides / Piperidines / Fatty amides / Trialkyl amine oxides / Secondary carboxylic acid amides / Trisubstituted amine oxides and derivatives / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds show 4 more
- Substituents
- Anilide / Aromatic heteromonocyclic compound / Azacycle / Carbonyl group / Carboxamide group / Carboxylic acid / Carboxylic acid derivative / Fatty acyl / Fatty amide / Hydrocarbon derivative show 15 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- dicarboxylic acid monoamide, piperidine N-oxide (CHEBI:44598)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- RKJXWOJUCCBWSC-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H26N2O4/c21-17(5-4-6-18(22)23)19-16-9-7-15(8-10-16)11-14-20(24)12-2-1-3-13-20/h7-10H,1-6,11-14H2,(H,19,21)(H,22,23)
- IUPAC Name
- 1-{2-[4-(4-carboxybutanamido)phenyl]ethyl}piperidin-1-ium-1-olate
- SMILES
- OC(=O)CCCC(=O)NC1=CC=C(CC[N+]2([O-])CCCCC2)C=C1
References
- General References
- Not Available
- External Links
- PDB Entries
- 35c8
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 0.0109 mg/mL ALOGPS logP 0.53 ALOGPS logP 1.2 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 4.47 Chemaxon pKa (Strongest Basic) 3.85 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 89.46 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 93.9 m3·mol-1 Chemaxon Polarizability 36.55 Å3 Chemaxon Number of Rings 2 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 - 0.9958 Blood Brain Barrier + 0.7917 Caco-2 permeable - 0.675 P-glycoprotein substrate Substrate 0.7132 P-glycoprotein inhibitor I Non-inhibitor 0.8391 P-glycoprotein inhibitor II Non-inhibitor 0.89 Renal organic cation transporter Non-inhibitor 0.8132 CYP450 2C9 substrate Non-substrate 0.843 CYP450 2D6 substrate Non-substrate 0.82 CYP450 3A4 substrate Substrate 0.5236 CYP450 1A2 substrate Non-inhibitor 0.8993 CYP450 2C9 inhibitor Non-inhibitor 0.8597 CYP450 2D6 inhibitor Non-inhibitor 0.8849 CYP450 2C19 inhibitor Non-inhibitor 0.819 CYP450 3A4 inhibitor Non-inhibitor 0.8895 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9791 Ames test Non AMES toxic 0.5909 Carcinogenicity Non-carcinogens 0.9126 Biodegradation Ready biodegradable 0.8196 Rat acute toxicity 2.5103 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9425 hERG inhibition (predictor II) Inhibitor 0.5539
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 179.87837 predictedDeepCCS 1.0 (2019) [M+H]+ 182.23679 predictedDeepCCS 1.0 (2019) [M+Na]+ 188.40367 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsIg kappa chain C region
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Immunoglobulin receptor binding
- Specific Function
- Not Available
- Gene Name
- IGKC
- Uniprot ID
- P01834
- Uniprot Name
- Ig kappa chain C region
- Molecular Weight
- 11608.765 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 21:30 / Updated at June 12, 2020 16:52