Sofinicline
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Sofinicline
- DrugBank Accession Number
- DB12527
- Background
Sofinicline has been used in trials studying the treatment of ADHD, Neuralgia, Diabetic, Diabetic Neuropathies, Diabetic Polyneuropathy, and Diabetic Neuropathic Pain, among others.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 244.12
Monoisotopic: 243.0330028 - Chemical Formula
- C10H11Cl2N3
- Synonyms
- Sofinicline
- External IDs
- A-422894.0
- ABT-894
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 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
- 1,4-diazepane / 2-halopyridine / Amine / Aminopyridine / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Azetidine / Dialkylarylamine show 13 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- SQC232V4YY
- CAS number
- 799279-80-4
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 10131048
- PubChem Substance
- 347828755
- ChemSpider
- 8306563
- BindingDB
- 50224483
- ChEMBL
- CHEMBL238465
- ZINC
- ZINC000028866069
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Attention Deficit Hyperactivity Disorder (ADHD) 1 2 Completed Treatment Diabetic Neuropathic Pain 1 2 Completed Treatment Diabetic Neuropathies / Diabetic Polyneuropathy / Neuralgia, Diabetic / Painful Diabetic Neuropathy (PDN) 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 0.266 mg/mL ALOGPS logP 1.93 ALOGPS logP 1.7 Chemaxon logS -3 ALOGPS pKa (Strongest Basic) 9.68 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 28.16 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 62.01 m3·mol-1 Chemaxon Polarizability 23.97 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 splash10-0690-9040000000-9b0d3ceab14d9ed4024b Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0090000000-90c3fe8df0e7ffc18611 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0090000000-9c3f7dfd3523f91be69a Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0090000000-1a36127a3e7849d4bfa6 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-1190000000-35c58991cea4a9b96a0f Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-005l-4970000000-2040a8b8f213a6c9b013 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9560000000-e827033953576c420fd8 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]- 151.3291 predictedDeepCCS 1.0 (2019) [M+H]+ 153.68712 predictedDeepCCS 1.0 (2019) [M+Na]+ 159.78026 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 22:44 / Updated at February 21, 2021 18:53