NAV

Penthienate

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Penthienate
DrugBank Accession Number
DB13695
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 340.5
Monoisotopic: 340.194091424
Chemical Formula
C18H30NO3S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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.
DrugInteraction
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interactions in your software
AclidiniumThe risk or severity of adverse effects can be increased when Penthienate is combined with Aclidinium.
AdenosineThe risk or severity of Tachycardia can be increased when Adenosine is combined with Penthienate.
AlfentanilThe risk or severity of adverse effects can be increased when Penthienate is combined with Alfentanil.
AlloinThe therapeutic efficacy of Alloin can be decreased when used in combination with Penthienate.
AmantadineThe risk or severity of adverse effects can be increased when Amantadine is combined with Penthienate.
Food Interactions
Not Available

Categories

ATC Codes
A03AB04 — Penthienate
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as heteroaromatic compounds. These are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Heteroaromatic compounds
Sub Class
Not Available
Direct Parent
Heteroaromatic compounds
Alternative Parents
Thiophenes / Tetraalkylammonium salts / Tertiary alcohols / Carboxylic acid esters / Monocarboxylic acids and derivatives / Organopnictogen compounds / Organic salts / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
show 3 more
Substituents
Alcohol / Amine / Aromatic alcohol / Aromatic heteromonocyclic compound / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Heteroaromatic compound / Hydrocarbon derivative / Monocarboxylic acid or derivatives
show 12 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
6LCT38OJV9
CAS number
22064-27-3
InChI Key
NEMLPWNINZELKP-UHFFFAOYSA-N
InChI
InChI=1S/C18H30NO3S/c1-4-19(3,5-2)12-13-22-17(20)18(21,15-9-6-7-10-15)16-11-8-14-23-16/h8,11,14-15,21H,4-7,9-10,12-13H2,1-3H3/q+1
IUPAC Name
(2-{[2-cyclopentyl-2-hydroxy-2-(thiophen-2-yl)acetyl]oxy}ethyl)diethylmethylazanium
SMILES
CC[N+](C)(CC)CCOC(=O)C(O)(C1CCCC1)C1=CC=CS1

References

General References
Not Available
ChemSpider
5843
ChEBI
135447
ChEMBL
CHEMBL2110700
Wikipedia
Penthienate

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00162 mg/mLALOGPS
logP0ALOGPS
logP-0.73Chemaxon
logS-5.4ALOGPS
pKa (Strongest Acidic)11.18Chemaxon
pKa (Strongest Basic)-4.5Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area46.53 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity104.9 m3·mol-1Chemaxon
Polarizability38.73 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0gz9-3900000000-e7fae5c25ca67ad55419
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]-172.46199
predicted
DeepCCS 1.0 (2019)
[M+H]+174.81998
predicted
DeepCCS 1.0 (2019)
[M+Na]+181.87254
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:46 / Updated at June 12, 2020 16:53