Niperotidine

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

Identification

Name
Niperotidine
Accession Number
DB13760
Type
Small Molecule
Groups
Experimental, Investigational
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
12JBD7U72K
CAS number
84845-75-0
Weight
Average: 434.51
Monoisotopic: 434.162391127
Chemical Formula
C20H26N4O5S
InChI Key
HXRSXEDVVARPHP-UHFFFAOYSA-N
InChI
InChI=1S/C20H26N4O5S/c1-23(2)11-16-4-5-17(29-16)13-30-8-7-21-20(12-24(25)26)22-10-15-3-6-18-19(9-15)28-14-27-18/h3-6,9,12,21-22H,7-8,10-11,13-14H2,1-2H3
IUPAC Name
[(2H-1,3-benzodioxol-5-yl)methyl][1-({2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}amino)-2-nitroethenyl]amine
SMILES
CN(C)CC1=CC=C(CSCCNC(NCC2=CC=C3OCOC3=C2)=C[N+]([O-])=O)O1

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
ChemSpider
34988786
ChEBI
135706
Wikipedia
Niperotidine
ATC Codes
A02BA05 — Niperotidine

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
Not AvailableCompletedNot AvailableCommunity Acquired Pneumonia (CAP) / Gastro-esophageal Reflux Disease (GERD)1

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 Solubility0.0439 mg/mLALOGPS
logP1.43ALOGPS
logP2.34ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)7.8ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area102.04 Å2ChemAxon
Rotatable Bond Count12ChemAxon
Refractivity124.53 m3·mol-1ChemAxon
Polarizability46.92 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzodioxoles
Sub Class
Not Available
Direct Parent
Benzodioxoles
Alternative Parents
Aralkylamines / Benzenoids / Heteroaromatic compounds / Furans / Trialkylamines / C-nitro compounds / Sulfenyl compounds / Propargyl-type 1,3-dipolar organic compounds / Oxacyclic compounds / Acetals
show 7 more
Substituents
Benzodioxole / Aralkylamine / Benzenoid / Furan / Heteroaromatic compound / C-nitro compound / Tertiary amine / Tertiary aliphatic amine / Organic nitro compound / Oxacycle
show 20 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on June 23, 2017 14:48 / Updated on June 02, 2018 08:55