NAV

N-(PARA-GLUTARAMIDOPHENYL-ETHYL)-PIPERIDINIUM-N-OXIDE

Identification

Generic Name
N-(PARA-GLUTARAMIDOPHENYL-ETHYL)-PIPERIDINIUM-N-OXIDE
DrugBank Accession Number
DB08289
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 334.41
Monoisotopic: 334.18925733
Chemical Formula
C18H26N2O4
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UIg kappa chain C regionNot AvailableHumans
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
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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
PubChem Compound
3256857
PubChem Substance
99444760
ChemSpider
2506888
ChEBI
44598
ZINC
ZINC000006251339
PDBe Ligand
NOX
PDB Entries
35c8

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.0109 mg/mLALOGPS
logP0.53ALOGPS
logP1.2Chemaxon
logS-4.5ALOGPS
pKa (Strongest Acidic)4.47Chemaxon
pKa (Strongest Basic)3.85Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area89.46 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity93.9 m3·mol-1Chemaxon
Polarizability36.55 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9958
Blood Brain Barrier+0.7917
Caco-2 permeable-0.675
P-glycoprotein substrateSubstrate0.7132
P-glycoprotein inhibitor INon-inhibitor0.8391
P-glycoprotein inhibitor IINon-inhibitor0.89
Renal organic cation transporterNon-inhibitor0.8132
CYP450 2C9 substrateNon-substrate0.843
CYP450 2D6 substrateNon-substrate0.82
CYP450 3A4 substrateSubstrate0.5236
CYP450 1A2 substrateNon-inhibitor0.8993
CYP450 2C9 inhibitorNon-inhibitor0.8597
CYP450 2D6 inhibitorNon-inhibitor0.8849
CYP450 2C19 inhibitorNon-inhibitor0.819
CYP450 3A4 inhibitorNon-inhibitor0.8895
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9791
Ames testNon AMES toxic0.5909
CarcinogenicityNon-carcinogens0.9126
BiodegradationReady biodegradable0.8196
Rat acute toxicity2.5103 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9425
hERG inhibition (predictor II)Inhibitor0.5539
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-179.87837
predicted
DeepCCS 1.0 (2019)
[M+H]+182.23679
predicted
DeepCCS 1.0 (2019)
[M+Na]+188.40367
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Ig 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
  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. [Article]

Drug created at September 15, 2010 21:30 / Updated at June 12, 2020 16:52