NS 9283 - 몰리간드™, ≥99%(HPLC) , Allosteric modulator of nicotinic acetylcholine receptor α4 subunit, CAS No.913830-15-6, Allosteric modulator of nicotinic acetylcholine receptor α4 subunit

CAS: 913830-15-6 Cat. No.: N288399 분자식: C₁₄H₈N₄O 분자량: 248.24

등급 & 순도 Moligand™, ≥99%(HPLC)

Synonyms

3-[3-(3-Pyridinyl)-1,2,4-oxadiazol-5-yl]benzonitrile

Storage

20°C에서 보관

Shipped In

아이스 박스 + 아이스 패드

사양

동의어

3-[3-(3-Pyridinyl)-1,2,4-oxadiazol-5-yl]benzonitrile

사양 및 순도

몰리간드™, ≥99%(HPLC)

생화학 및 생리적 메커니즘

Α4β2 수용체의 양성 알로스테릭 조절제로, 최대 효능에 영향을 주지 않으면서 Ach 유발 전류의 효능을 최대 60배까지 증가시킵니다(HEK293-hα4β2 세포). 탈감작에서 회복되는 속도를 줄이고 비활성화되는 속도를 늦춥니다. 디스플레이

보관 조건

20°C에서 보관

배송

아이스 박스 + 아이스 패드

등급

Moligand™

작업 유형

ALLOSTERIC MODULATOR

작동 메커니즘

Allosteric modulator of nicotinic acetylcholine receptor α4 subunit

순수함

≥99%(HPLC)

이름과 식별자

Pubchem Sid

504766872

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504766872

정식 스마일

C1=CC(=CC(=C1)C2=NC(=NO2)C3=CN=CC=C3)C#N

IUPAC Name

3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)benzonitrile

InChIKey

HGFXDSQLRSWUBO-UHFFFAOYSA-N

INCHI

1S/C14H8N4O/c15-8-10-3-1-4-11(7-10)14-17-13(18-19-14)12-5-2-6-16-9-12/h1-7,9H

이성체 SMILES

C1=CC(=CC(=C1)C2=NC(=NO2)C3=CN=CC=C3)C#N

분자량

248.24

Reaxy-Rn

11829850

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11829850&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Azoles
      • Subclass Oxadiazoles
        • Level5 1,2,4-oxadiazoles
          • Level6 Phenyloxadiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Azoles
• Subclass: Oxadiazoles
• Intermediate Tree Nodes: 1,2,4-oxadiazoles
• Direct Parent: Phenyloxadiazoles
• Alternative Parents: Benzonitriles Pyridines and derivatives Heteroaromatic compounds Oxacyclic compounds Nitriles Azacyclic compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,2,4-oxadiazole - Benzonitrile - Monocyclic benzene moiety - Pyridine - Benzenoid - Heteroaromatic compound - Carbonitrile - Nitrile - Azacycle - Oxacycle - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Cyanide - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as phenyloxadiazoles. These are polycyclic aromatic compounds containing a benzene ring linked to a 1,2,4-oxadiazole ring through a CC or CN bond.
• 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)

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)

U2OS (164939 Activities)

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

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

CHRNB2 Tclin Nicotinic acetylcholine receptor alpha4/beta2/alpha5 (114 Activities)

Discover Target: CHRNB2

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

CHRNB2 Tclin Nicotinic acetylcholine receptor alpha3/beta2/alpha5 (2 Activities)

Discover Target: CHRNB2

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

CHRNB4 Tclin Nicotinic acetylcholine receptor alpha3/beta4/alpha5 (3 Activities)

Discover Target: CHRNB4

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

HEK-293T (167025 Activities)

Explore this target

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

관련 대상(비인간)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Rattus norvegicus (775804 Activities)

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Chrna3 Neuronal acetylcholine receptor; alpha3/beta2 (421 Activities)

Discover Target: Chrna3

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

Chrna3 Neuronal acetylcholine receptor; alpha3/beta4 (1368 Activities)

Discover Target: Chrna3

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Solvent:DMSO, Max Conc. mg/mL: 12.41, Max Conc. mM: 50; Solvent:1eq. HCl, Max Conc. mg/mL: 4.96, Max Conc. mM: 20
• 분자량: 248.240 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 248.07 Da
• Monoisotopic Mass: 248.07 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 353.000
• 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