1214346-11-8 Usage
General Description
Ethyl 5-bromo-2-chloroisonicotinate is a chemical compound with the molecular formula C8H7BrClNO2. It is a derivative of isonicotinic acid and belongs to the family of organic compounds known as nicotinic acid esters. Ethyl 5-bromo-2-chloroisonicotinate is commonly used as a building block in chemical synthesis and pharmaceutical research. Its unique structure, which consists of a bromine and chlorine atom attached to a pyridine ring, makes it useful for creating various biologically active molecules. Ethyl 5-bromo-2-chloroisonicotinate is often used as a key intermediate in the production of pharmaceuticals, agrochemicals, and other fine chemicals due to its versatile reactivity and potential therapeutic properties. Additionally, it is important to handle this compound with care as it may irritate the skin, eyes, and respiratory system upon contact.
Check Digit Verification of cas no
The CAS Registry Mumber 1214346-11-8 includes 10 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 7 digits, 1,2,1,4,3,4 and 6 respectively; the second part has 2 digits, 1 and 1 respectively.
Calculate Digit Verification of CAS Registry Number 1214346-11:
(9*1)+(8*2)+(7*1)+(6*4)+(5*3)+(4*4)+(3*6)+(2*1)+(1*1)=108
108 % 10 = 8
So 1214346-11-8 is a valid CAS Registry Number.
InChI:InChI:1S/C8H7BrClNO2/c1-2-13-8(12)5-3-7(10)11-4-6(5)9/h3-4H,2H2,1H3
1214346-11-8Relevant articles and documents
Computationally Empowered Workflow Identifies Novel Covalent Allosteric Binders for KRASG12C
Bader, Benjamin,Badock, Volker,Bauser, Marcus,Briem, Hans,Christ, Clara D.,Eis, Knut,Friberg, Anders,Gradl, Stefan,Hillig, Roman C.,Moosmayer, Dieter,Mortier, Jérémie,Nguyen, Duy,Schroeder, Jens,Siegel, Franziska,Steigemann, Patrick
, (2020)
Due to its frequent mutations in multiple lethal cancers, KRAS is one of the most-studied anticancer targets nowadays. Since the discovery of the druggable allosteric binding site containing a G12C mutation, KRASG12C has been the focus of attention in oncology research. We report here a computationally driven approach aimed at identifying novel and selective KRASG12C covalent inhibitors. The workflow involved initial enumeration of virtual molecules tailored for the KRAS allosteric binding site. Tools such as pharmacophore modeling, docking, and free-energy perturbations were deployed to prioritize the compounds with the best profiles. The synthesized naphthyridinone scaffold showed the ability to react with G12C and inhibit KRASG12C. Analogues were prepared to establish structure-activity relationships, while molecular dynamics simulations and crystallization of the inhibitor-KRASG12C complex highlighted an unprecedented binding mode.
