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 분자식: C₁₅H₁₁FN₂OS₂ 분자량: 318.39 EC 번호: 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

동의어

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

사양 및 순도

Moligand™, ≥98%

생화학 및 생리적 메커니즘

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

보관 조건

Store at 2-8°C

배송

Wet ice

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등급

Moligand™

작업 유형

ALLOSTERIC MODULATOR

작동 메커니즘

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

순수함

≥98%

이름과 식별자

Pubchem Sid

508810700

정식 스마일

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)

이성체 SMILES

CC1=C(SC(=N1)NC2=CC=C(C=C2)F)C(=O)C3=CSC=C3

분자량

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
    • 분류 Thiophenes
      • Subclass 3-aroylthiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

관련 대상(인간)

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)

화학 및 물리적 특성

• 용해성: Solvent:DMSO, Max Conc. mg/mL: 31.84, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 3.18, Max Conc. mM: 10
• 분자량: 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