Sofinicline

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

Identification

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Name
Sofinicline
Accession Number
DB12527
Type
Small Molecule
Groups
Investigational
Description

Sofinicline has been used in trials studying the treatment of ADHD, Neuralgia, Diabetic, Diabetic Neuropathies, Diabetic Polyneuropathy, and Diabetic Neuropathic Pain, among others.

Structure
Thumb
Synonyms
Not Available
External IDs
A-422894.0 / ABT-894
Categories
UNII
SQC232V4YY
CAS number
799279-80-4
Weight
Average: 244.12
Monoisotopic: 243.0330028
Chemical Formula
C10H11Cl2N3
InChI Key
MBQYQLWSBRANKQ-IMTBSYHQSA-N
InChI
InChI=1S/C10H11Cl2N3/c11-8-1-7(3-14-10(8)12)15-4-6-2-13-9(6)5-15/h1,3,6,9,13H,2,4-5H2/t6-,9+/m0/s1
IUPAC Name
(1S,5S)-3-(5,6-dichloropyridin-3-yl)-3,6-diazabicyclo[3.2.0]heptane
SMILES
ClC1=C(Cl)N=CC(=C1)N1C[C@@H]2CN[C@@H]2C1

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
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

References

General References
Not Available
External Links
PubChem Compound
10131048
PubChem Substance
347828755
ChemSpider
8306563
BindingDB
50224483
ChEMBL
CHEMBL238465

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentAttention Deficit Disorder With Hyperactivity (ADHD) / Attention-Deficit/Hyperactivity Disorder1
2CompletedTreatmentDiabetic Neuropathic Pain1
2CompletedTreatmentDiabetic Neuropathies / Diabetic Neuropathy, Painful / Diabetic Polyneuropathy / Neuralgia, Diabetic1

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 Solubility0.266 mg/mLALOGPS
logP1.93ALOGPS
logP1.7ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)9.68ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area28.16 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity62.01 m3·mol-1ChemAxon
Polarizability23.97 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-MSNot Available
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 polyhalopyridines. These are organic compounds containing a pyridine ring substituted at two or more positions by a halogen atom.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyridines and derivatives
Sub Class
Halopyridines
Direct Parent
Polyhalopyridines
Alternative Parents
Dialkylarylamines / Aminopyridines and derivatives / 2-halopyridines / 1,4-diazepanes / Aryl chlorides / Pyrrolidines / Heteroaromatic compounds / Azetidines / Dialkylamines / Azacyclic compounds
show 2 more
Substituents
Tertiary aliphatic/aromatic amine / Polyhalopyridine / Dialkylarylamine / 1,4-diazepane / 2-halopyridine / Aminopyridine / Diazepane / Aryl chloride / Aryl halide / Pyrrolidine
show 13 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 16:44 / Updated on February 02, 2020 02:47