BAY-218 - ≥99% , CAS No.2162982-11-6

CAS: 2162982-11-6 Cat. No.: B414214 Molecular Weight: 401.82

GRADE & PURITY ≥99%

Synonyms

AHR antagonist 1 | 6-(4-Chlorophenyl)-2-(3-fluorophenyl)-N-[(2S)-1-hydroxy-2-propanyl]-3-oxo-2,3-dihydro-4-pyridazinecarboxamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

BAY-218 BAY-218 is a potent and selective small-molecule AhR inhibitor, inhibiting AhR nuclear translocation, dioxin response element (DRE)-luciferase reporter expression and AhR-regulated target gene expression induced by both exogenous and endogenous AhR ligands.

Targets

AhR

In vitro

Mechanistically, BAY-218 inhibits AhR nuclear translocation, dioxin response element (DRE)-luciferase reporter expression and AhR-regulated target gene expression induced by both exogenous and endogenous AhR ligands. BAY-218 rescues TNFα production from kynurenic acid(KA)-suppressed LPS-treated primary human monocytes.

In vivo

BAY-218 enhances anti-tumoral immune responses and reduced tumor growth in the syngeneic mouse tumor models CT26 and B16-OVA. Furthermore, BAY-218 enhances therapeutic efficacy of an anti-PD-L1 antibody in the CT26 model.

Specifications

Synonyms

AHR antagonist 1 | 6-(4-Chlorophenyl)-2-(3-fluorophenyl)-N-[(2S)-1-hydroxy-2-propanyl]-3-oxo-2, 3-dihydro-4-pyridazinecarboxamide

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

BAY-218 is a potent and selective small-molecule AhR inhibitor, inhibiting AhR nuclear translocation, dioxin response element (DRE)-luciferase reporter expression and AhR-regulated target gene expression induced by both exogenous and endogenous AhR ligand

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

ANTAGONIST

Purity

≥99%

Product Properties

• ALogP: 3.106
• hba_count: 3
• HBD Count: 2
• Rotatable Bond: 5

Names and Identifiers

• Pubchem Sid: 504773106
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504773106
• Canonical Smiles: CC(CO)NC(=O)C1=CC(=NN(C1=O)C2=CC(=CC=C2)F)C3=CC=C(C=C3)Cl
• IUPAC Name: 6-(4-chlorophenyl)-2-(3-fluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-3-oxopyridazine-4-carboxamide
• InChIKey: RFGRNBWAUZSMBN-LBPRGKRZSA-N
• INCHI: 1S/C20H17ClFN3O3/c1-12(11-26)23-19(27)17-10-18(13-5-7-14(21)8-6-13)24-25(20(17)28)16-4-2-3-15(22)9-16/h2-10,12,26H,11H2,1H3,(H,23,27)/t12-/m0/s1
• Molecular Weight: 401.82
• Reaxy-Rn: 32188986
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=32188986&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyridazines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyridazines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridazines
• Alternative Parents: Fluorobenzenes Chlorobenzenes N-acyl amines Vinylogous amides Heteroaromatic compounds Lactams Vinyl fluorides Vinyl chlorides Fluoroalkenes Chloroalkenes Carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alcohols and polyols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyridazine - Halobenzene - Fluorobenzene - Chlorobenzene - Benzenoid - N-acyl-amine - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous amide - Lactam - Carboxamide group - Azacycle - Fluoroalkene - Chloroalkene - Haloalkene - Vinyl halide - Vinyl fluoride - Vinyl chloride - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyridazines. These are organic compounds containing a pyridazine ring substituted by a phenyl group.
• 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

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 80 mg/mL (199.09 mM); Ethanol: 20 mg/mL (49.77 mM); Water: Insoluble
• DMSO(mg / mL) Max Solubility: 80
• DMSO(mM) Max Solubility: 199.094121746055
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 401.800 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 401.094 Da
• Monoisotopic Mass: 401.094 Da
• Topological Polar Surface Area: 82.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 661.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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