Sofiniclin - Moligand™,≥98% , Neuronal acetylcholine receptor; alpha4/beta2 agonist, CAS No.799279-80-4, Neuronal acetylcholine receptor; alpha4/beta2 agonist

CAS: 799279-80-4 Cat. No.: S649147 Molecular Weight: 244.12 PubChem CID: 10131048

GRADE & PURITY Moligand™, ≥98%

Synonyms

Sofinicline | Sofinicline [USAN:INN] | (1S, 5S)-3-(5,6-Dichloro-pyridin-3-yl)-3,6-diaza-bicyclo[3.2.0]heptane | SQC232V4YY | (1S, 5S)-3-(5,6-dichloropyridin-3-yl)-3,6-diaza-bicyclo[3.2.0]heptane | DTXSID901000842 | ABT-894 | D09382 | SCHEMBL650488 | A-422

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Sofiniclin (ABT 894), an agonist of nicotinic acetylcholine receptor (nAChR) , is used as a potential non-stimulant research for attention-deficit/hyperactivity disorder (ADHD).

In Vitro

Sofiniclin is more potent than ABT-089 at both receptor subtypes, with K i values of 1.9 nM for 125 I-α-conotoxinMII binding and of 1.3 nM for 125 I-epibatidine binding. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

In Vivo

Sofiniclin (0.001 to 0.10 mg/kg, p.o.) produces significant reductions in LIDs compared to vehicle monkey . Sofiniclin (0.1 mg/kg) does not decrease LIDs in monkeys with severe nigrostriatal damage. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

Specifications

Synonyms

Sofinicline | Sofinicline [USAN:INN] | (1S, 5S)-3-(5, 6-Dichloro-pyridin-3-yl)-3, 6-diaza-bicyclo[3.2.0]heptane | SQC232V4YY | (1S, 5S)-3-(5, 6-dichloropyridin-3-yl)-3, 6-diaza-bicyclo[3.2.0]heptane | DTXSID901000842 | ABT-894 | D09382 | SCHEMBL650488 | A-422

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Sofiniclin (ABT 894), an agonist of nicotinic acetylcholine receptor (nAChR) , is used as a potential non-stimulant research for attention-deficit/hyperactivity disorder (ADHD).

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

Neuronal acetylcholine receptor; alpha4/beta2 agonist

Purity

≥98%

Product Properties

• ALogP: 2

Names and Identifiers

• Canonical Smiles: C1[C@H]2CN(C[C@H]2N1)C3=CC(=C(N=C3)Cl)Cl
• IUPAC Name: (1S,5S)-3-(5,6-dichloropyridin-3-yl)-3,6-diazabicyclo[3.2.0]heptane
• InChIKey: MBQYQLWSBRANKQ-IMTBSYHQSA-N
• 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
• Isomeric SMILES: C1[C@H]2CN(C[C@H]2N1)C3=CC(=C(N=C3)Cl)Cl
• PubChem CID: 10131048
• Molecular Weight: 244.12

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Halopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Halopyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Polyhalopyridines
• Alternative Parents: Dialkylarylamines Aminopyridines and derivatives 2-halopyridines 1,4-diazepanes Aryl chlorides Pyrrolidines Heteroaromatic compounds Azetidines Dialkylamines Azacyclic compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tertiary aliphatic/aromatic amine - Polyhalopyridine - Dialkylarylamine - 1,4-diazepane - 2-halopyridine - Aminopyridine - Diazepane - Aryl chloride - Aryl halide - Pyrrolidine - Heteroaromatic compound - Azetidine - Tertiary amine - Secondary amine - Secondary aliphatic amine - Azacycle - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• 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.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

CHRNB2 Tclin Neuronal acetylcholine receptor; alpha4/beta2 (3972 Activities)

Discover Target: CHRNB2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 35.71 mg/mL (146.28 mM; ultrasonic and warming and heat to 60°C)
• Molecular Weight: 244.120 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 243.033 Da
• Monoisotopic Mass: 243.033 Da
• Topological Polar Surface Area: 28.200 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 251.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1