LY 2087101 - Moligand™, ≥98% , Allosteric modulator of nicotinic acetylcholine receptor α2 subunit;Allosteric modulator of nicotinic acetylcholine receptor α4 subunit;Allosteric modulator of nicotinic acetylcholine receptor α7 subunit, CAS No.913186-74-0, Allosteric modulator of nicotinic acetylcholine receptor α2 subunit;Allosteric modulator of nicotinic acetylcholine receptor α4 subunit;Allosteric modulator of nicotinic acetylcholine receptor α7 subunit

CAS: 913186-74-0 Cat. No.: L288127 Molecular Weight: 318.39 EC Number: 809-683-7

GRADE & PURITY Moligand™, ≥98%

Synonyms

[2-[(4-Fluorophenyl)amino]-4-methyl-5-thiazolyl]-3-thienyl-methanone | (2-Amino-5-keto)thiazole)

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

[2-[(4-Fluorophenyl)amino]-4-methyl-5-thiazolyl]-3-thienyl-methanone | (2-Amino-5-keto)thiazole)

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Allosteric potentiator ofα7, α4β2 andα4β4 nAChRs; displays selectivity againstα3β4 nAChRs. Thought to potentiate agonist-evokedα7 responses by binding within the nAChR transmembrane region.LY 2087101 is a selective positive allosteric potentiator of α7 an

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Grade

Moligand™

Action Type

ALLOSTERIC MODULATOR

Mechanism of action

Allosteric modulator of nicotinic acetylcholine receptor α2 subunit;Allosteric modulator of nicotinic acetylcholine receptor α4 subunit;Allosteric modulator of nicotinic acetylcholine receptor α7 subunit

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=C(SC(=N1)NC2=CC=C(C=C2)F)C(=O)C3=CSC=C3
• IUPAC Name: [2-(4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]-thiophen-3-ylmethanone
• InChIKey: PEAMDZVDNYENPN-UHFFFAOYSA-N
• INCHI: 1S/C15H11FN2OS2/c1-9-14(13(19)10-6-7-20-8-10)21-15(17-9)18-12-4-2-11(16)3-5-12/h2-8H,1H3,(H,17,18)
• Isomeric SMILES: CC1=C(SC(=N1)NC2=CC=C(C=C2)F)C(=O)C3=CSC=C3
• Molecular Weight: 318.39
• Reaxy-Rn: 11001868
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11001868&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiophenes
      • Subclass 3-aroylthiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiophenes
• Subclass: 3-aroylthiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-aroylthiophenes
• Alternative Parents: Thiophene carboxylic acids and derivatives Aryl ketones Aniline and substituted anilines 2,4,5-trisubstituted thiazoles Fluorobenzenes Aryl fluorides 2-amino-1,3-thiazoles Heteroaromatic compounds Secondary amines Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-aroylthiophene - 2,4,5-trisubstituted 1,3-thiazole - Thiophene carboxylic acid or derivatives - Aryl ketone - Aniline or substituted anilines - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - 1,3-thiazol-2-amine - Thiazole - Azole - Heteroaromatic compound - Ketone - Secondary amine - Azacycle - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 3-aroylthiophenes. These are thiophenes which are substituted by an aroyl group at the 3-position.
• 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)

CHRNA7 Tchem Neuronal acetylcholine receptor subunit alpha-7 (0 Activities)

Discover Target: CHRNA7

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CHRNA4 Tclin Neuronal acetylcholine receptor subunit alpha-4 (0 Activities)

Discover Target: CHRNA4

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CHRNA2 Tchem Neuronal acetylcholine receptor subunit alpha-2 (0 Activities)

Discover Target: CHRNA2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 31.84, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 3.18, Max Conc. mM: 10
• Molecular Weight: 318.400 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 318.03 Da
• Monoisotopic Mass: 318.03 Da
• Topological Polar Surface Area: 98.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 377.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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