NAV

Nerispirdine

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

Identification

Generic Name
Nerispirdine
DrugBank Accession Number
DB12714
Background

Nerispirdine has been used in trials studying the treatment of Neuritis, Optic Nerve, and Multiple Sclerosis.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 283.35
Monoisotopic: 283.148475755
Chemical Formula
C17H18FN3
Synonyms
  • Nerispirdine
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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
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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as 3-methylindoles. These are aromatic heterocyclic compounds that contain an indole moiety substituted at the 3-position with a methyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Indoles and derivatives
Sub Class
Indoles
Direct Parent
3-methylindoles
Alternative Parents
Substituted pyrroles / Pyridines and derivatives / Benzenoids / Aryl fluorides / Heteroaromatic compounds / Azacyclic compounds / Organonitrogen compounds / Organofluorides / Hydrocarbon derivatives
Substituents
3-methylindole / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organofluoride
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
G7M7YWO6CG
CAS number
119229-65-1
InChI Key
BTDHTARYCBHHPJ-UHFFFAOYSA-N
InChI
InChI=1S/C17H18FN3/c1-3-10-20(17-8-9-19-11-15(17)18)21-12-13(2)14-6-4-5-7-16(14)21/h4-9,11-12H,3,10H2,1-2H3
IUPAC Name
N-(3-fluoropyridin-4-yl)-3-methyl-N-propyl-1H-indol-1-amine
SMILES
CCCN(N1C=C(C)C2=CC=CC=C12)C1=CC=NC=C1F

References

General References
Not Available
PubChem Compound
3081185
PubChem Substance
347828912
ChemSpider
2338845
ChEMBL
CHEMBL2107762

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentMultiple Sclerosis1
2CompletedTreatmentMultiple Sclerosis / Neuritis / Optic Nerve1

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 Solubility0.054 mg/mLALOGPS
logP4.01ALOGPS
logP3.87Chemaxon
logS-3.7ALOGPS
pKa (Strongest Basic)7.49Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area21.06 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity94.41 m3·mol-1Chemaxon
Polarizability30.52 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
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-MSsplash10-0ufr-3960000000-6be7ccf2a261dcbc87f8
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f89-3690000000-0df930640b99e1f7f229
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-1690000000-1033ba1db7950d84cdf8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-1890000000-74790495d9034bd2c74d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-4790000000-198f2c8d17e0cd43b24c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-003r-0910000000-eb5f59bc09ee4d9e7fc8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0459-0910000000-d86675d45dfbdc5870cc
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]-164.37447
predicted
DeepCCS 1.0 (2019)
[M+H]+166.73247
predicted
DeepCCS 1.0 (2019)
[M+Na]+172.82564
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 23:46 / Updated at February 21, 2021 18:53