BAY-1797
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    WARNING: This product is for research use only, not for human or veterinary use.

MedKoo CAT#: 555698

CAS#: 2055602-83-8

Description: BAY-1797 is an antagonist of the purinergic P2X4 receptor (IC50 = 0.211 µM for the human receptor). It is selective for P2X4 over P2X1, P2X3, and P2X7 receptors (IC50s = >50, 8.3, and 10.6 µM, respectively, for the human receptors), as well as a panel of G protein-coupled receptors (GPCRs), ion channels, kinases, and transporters at 10 µM. BAY-1797 (50 mg/kg) decreases intraplantar prostaglandin E2 (PGE2) levels and reduces non-evoked pain-related behavior in the dynamic weight bearing test in a mouse model of inflammatory pain induced by complete Freund’s adjuvant (CFA).


Chemical Structure

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BAY-1797
CAS# 2055602-83-8

Theoretical Analysis

MedKoo Cat#: 555698
Name: BAY-1797
CAS#: 2055602-83-8
Chemical Formula: C20H17ClN2O4S
Exact Mass: 416.06
Molecular Weight: 416.876
Elemental Analysis: C, 57.62; H, 4.11; Cl, 8.50; N, 6.72; O, 15.35; S, 7.69

Price and Availability

Size Price Availability Quantity
5mg USD 300 2 Weeks
10mg USD 550 2 Weeks
25mg USD 950 2 Weeks
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Synonym: BAY-1797; BAY 1797; BAY1797;

IUPAC/Chemical Name: N‑[4-(3-Chlorophenoxy)-3-sulfamoylphenyl]-2-phenylacetamide

InChi Key: CSJYMAFXYMYNCK-UHFFFAOYSA-N

InChi Code: InChI=1S/C20H17ClN2O4S/c21-15-7-4-8-17(12-15)27-18-10-9-16(13-19(18)28(22,25)26)23-20(24)11-14-5-2-1-3-6-14/h1-10,12-13H,11H2,(H,23,24)(H2,22,25,26)

SMILES Code: O=C(NC1=CC=C(OC2=CC=CC(Cl)=C2)C(S(=O)(N)=O)=C1)CC3=CC=CC=C3

Appearance: Solid powder

Purity: >98% (or refer to the Certificate of Analysis)

Shipping Condition: Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.

Storage Condition: Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).

Solubility: Soluble in DMSO

Shelf Life: >3 years if stored properly

Drug Formulation: This drug may be formulated in DMSO

Stock Solution Storage: 0 - 4 C for short term (days to weeks), or -20 C for long term (months).

HS Tariff Code: 2934.99.9001

More Info: The P2X4 receptor is a ligand-gated ion channel that is expressed on a variety of cell types, especially those involved in inflammatory and immune processes. High-throughput screening led to a new class of P2X4 inhibitors with substantial CYP 3A4 induction in human hepatocytes. A structure-guided optimization with respect to decreased pregnane X receptor (PXR) binding was started. It was found that the introduction of larger and more polar substituents on the ether linker led to less PXR binding while maintaining the P2X4 inhibitory potency.

Product Data:
Biological target: BAY-1797 is a P2X4 antagonist with an IC50 of 211 nM.
In vitro activity: TBD
In vivo activity: BAY-1797 demonstrated anti-inflammatory and anti-nociceptive effects in a mouse complete Freund's adjuvant (CFA) inflammatory pain model. Reference: J Med Chem. 2019 Dec 26;62(24):11194-11217. https://pubs.acs.org/doi/abs/10.1021/acs.jmedchem.9b01304

Solubility Data

Solvent Max Conc. mg/mL Max Conc. mM
Solubility
DMF 30.0 71.96
DMSO 30.0 71.96
Ethanol 30.0 71.96

Preparing Stock Solutions

The following data is based on the product molecular weight 416.88 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Recalculate based on batch purity %
Concentration / Solvent Volume / Mass 1 mg 5 mg 10 mg
1 mM 1.15 mL 5.76 mL 11.51 mL
5 mM 0.23 mL 1.15 mL 2.3 mL
10 mM 0.12 mL 0.58 mL 1.15 mL
50 mM 0.02 mL 0.12 mL 0.23 mL
Formulation protocol: 1. Werner S, Mesch S, Hillig RC, Ter Laak A, Klint J, Neagoe I, Laux-Biehlmann A, Dahllöf H, Bräuer N, Puetter V, Nubbemeyer R, Schulz S, Bairlein M, Zollner TM, Steinmeyer A. Discovery and Characterization of the Potent and Selective P2X4 Inhibitor N-[4-(3-Chlorophenoxy)-3-sulfamoylphenyl]-2-phenylacetamide (BAY-1797) and Structure-Guided Amelioration of Its CYP3A4 Induction Profile. J Med Chem. 2019 Dec 26;62(24):11194-11217. doi: 10.1021/acs.jmedchem.9b01304. Epub 2019 Dec 11. PMID: 31746599.
In vitro protocol: TBD
In vivo protocol: 1. Werner S, Mesch S, Hillig RC, Ter Laak A, Klint J, Neagoe I, Laux-Biehlmann A, Dahllöf H, Bräuer N, Puetter V, Nubbemeyer R, Schulz S, Bairlein M, Zollner TM, Steinmeyer A. Discovery and Characterization of the Potent and Selective P2X4 Inhibitor N-[4-(3-Chlorophenoxy)-3-sulfamoylphenyl]-2-phenylacetamide (BAY-1797) and Structure-Guided Amelioration of Its CYP3A4 Induction Profile. J Med Chem. 2019 Dec 26;62(24):11194-11217. doi: 10.1021/acs.jmedchem.9b01304. Epub 2019 Dec 11. PMID: 31746599.

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1: Werner S, Mesch S, Hillig RC, Ter Laak A, Klint J, Neagoe I, Laux-Biehlmann A, Dahllöf H, Bräuer N, Puetter V, Nubbemeyer R, Schulz S, Bairlein M, Zollner TM, Steinmeyer A. Discovery and Characterization of the Potent and Selective P2X4 Inhibitor N-[4-(3-Chlorophenoxy)-3-sulfamoylphenyl]-2-phenylacetamide (BAY-1797) and Structure-Guided Amelioration of Its CYP3A4 Induction Profile. J Med Chem. 2019 Dec 26;62(24):11194-11217. doi: 10.1021/acs.jmedchem.9b01304. Epub 2019 Dec 11. PMID: 31746599.