Nerispirdine
Star1
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
- Weight
- Average: 283.35
Monoisotopic: 283.148475755 - Chemical Formula
- C17H18FN3
- Synonyms
- Nerispirdine
Pharmacology
- Indication
Not Available
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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
- 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
- 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
- External Links
- PubChem Compound
- 3081185
- PubChem Substance
- 347828912
- ChemSpider
- 2338845
- ChEMBL
- CHEMBL2107762
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Multiple Sclerosis 1 2 Completed Treatment Multiple Sclerosis / Neuritis / Optic Nerve 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
Property Value Source Water Solubility 0.054 mg/mL ALOGPS logP 4.01 ALOGPS logP 3.87 Chemaxon logS -3.7 ALOGPS pKa (Strongest Basic) 7.49 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 21.06 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 94.41 m3·mol-1 Chemaxon Polarizability 30.52 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0ufr-3960000000-6be7ccf2a261dcbc87f8 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0f89-3690000000-0df930640b99e1f7f229 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-1690000000-1033ba1db7950d84cdf8 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-1890000000-74790495d9034bd2c74d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-4790000000-198f2c8d17e0cd43b24c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-003r-0910000000-eb5f59bc09ee4d9e7fc8 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0459-0910000000-d86675d45dfbdc5870cc 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]- 164.37447 predictedDeepCCS 1.0 (2019) [M+H]+ 166.73247 predictedDeepCCS 1.0 (2019) [M+Na]+ 172.82564 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 23:46 / Updated at February 21, 2021 18:53