CAY10500 , CAS No.869998-49-2

CAS: 869998-49-2 Cat. No.: C342540 Formula: C₃₂H₃₂F₃N₃O₂ Molecular Weight: 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

Overview

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

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

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

Action Type

INHIBITOR

Names and Identifiers

Canonical 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

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

Isomeric 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

Molecular Weight

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
    • Class Pyrroles
      • Subclass Substituted pyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Associated Targets(Human)

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 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