CAY10500 , CAS No.869998-49-2

CAS: 869998-49-2 Cat. No.: C342540 分子式: C₃₂H₃₂F₃N₃O₂ 分子量: 547.6

Synonyms

HY-111255 | AKOS040738946 | Q27453438 | SCHEMBL1270919 | CAY10500 | 6,7-dimethyl-3-((methyl-(2-(methyl-(1-(3-trifluoromethyl-phenyl)-1h-indol-3-ylmethyl)-amino)-ethyl)-amino)-methyl)-chromen-4-one | JZNXLPPJRFFECJ-UHFFFAOYSA-N | BDBM50373071 | NCGC0038670

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

CAY10500 is a TNFα inhibitor that prevents binding to the TNF Receptor 1 (TNFR1). The compound binds to the biologically active TNFα trimer and promotes accelerated displacement of a single subunit to rapidly inactivate the cytokine. In a cell based assay, CAY10500 inhibited TNFα-mediated stimulation of IKB degradation.

Specifications

同義語

HY-111255 | AKOS040738946 | Q27453438 | SCHEMBL1270919 | CAY10500 | 6,7-dimethyl-3-((methyl-(2-(methyl-(1-(3-trifluoromethyl-phenyl)-1h-indol-3-ylmethyl)-amino)-ethyl)-amino)-methyl)-chromen-4-one | JZNXLPPJRFFECJ-UHFFFAOYSA-N | BDBM50373071 | NCGC0038670

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

アクションタイプ

INHIBITOR

名前と識別子

• カノニカル・スマイル: CC1=CC2=C(C=C1C)OC=C(C2=O)CN(C)CCN(C)CC3=CN(C4=CC=CC=C43)C5=CC=CC(=C5)C(F)(F)F
• IUPAC Name: 6,7-dimethyl-3-[[methyl-[2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]ethyl]amino]methyl]chromen-4-one
• InChIKey: JZNXLPPJRFFECJ-UHFFFAOYSA-N
• INCHI: 1S/C32H32F3N3O2/c1-21-14-28-30(15-22(21)2)40-20-24(31(28)39)18-37(4)13-12-36(3)17-23-19-38(29-11-6-5-10-27(23)29)26-9-7-8-25(16-26)32(33,34)35/h5-11,14-16,19-20H,12-13,17-18H2,1-4H3
• 異性体SMILES: CC1=CC2=C(C=C1C)OC=C(C2=O)CN(C)CCN(C)CC3=CN(C4=CC=CC=C43)C5=CC=CC(=C5)C(F)(F)F
• 分子量: 547.6
• Reaxy-Rn: 18591727
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18591727&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Pyrroles
      • Subclass Substituted pyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrroles
• Alternative Parents: Chromones Trifluoromethylbenzenes 3-alkylindoles Pyranones and derivatives Aralkylamines Heteroaromatic compounds Trialkylamines Oxacyclic compounds Azacyclic compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chromone - 1-phenylpyrrole - Benzopyran - Trifluoromethylbenzene - 1-benzopyran - 3-alkylindole - Indole - Indole or derivatives - Pyranone - Aralkylamine - Monocyclic benzene moiety - Pyran - Benzenoid - Heteroaromatic compound - Tertiary amine - Tertiary aliphatic amine - Azacycle - Oxacycle - Amine - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Alkyl fluoride - Organooxygen compound - Alkyl halide - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole 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

関連ターゲット（人間）

TNFSF11 Tclin Tumor necrosis factor ligand superfamily member 11 (1 Activities)

Discover Target: TNFSF11

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

TNF Tclin Tumor necrosis factor (1 Activities)

Discover Target: TNF

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

TNF Tclin TNF-alpha (1897 Activities)

Discover Target: TNF

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

TNFRSF1A Tchem Tumor necrosis factor receptor R1 (157 Activities)

Discover Target: TNFRSF1A

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

TNFSF11 Tclin Tumor necrosis factor ligand superfamily member 11 (138 Activities)

Discover Target: TNFSF11

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

作用メカニズム

化学的性質と物理的性質

• 分子量: 547.600 g/mol
• XLogP3: 6.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 547.245 Da
• Monoisotopic Mass: 547.245 Da
• Topological Polar Surface Area: 37.700 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 910.000
• 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