77261-21-3 Usage
Chemical structure
2-(2-chloro-acetylamino)-4-phenyl-thiophene-3-carboxylic acid ethyl ester is composed of a thiophene ring with a carboxylic acid group, an ethyl ester group, a chloro-acetylamino group, and a phenyl group attached to it.
Functional groups
The compound contains several functional groups, including a thiophene ring, a carboxylic acid group, an ethyl ester group, a chloro-acetylamino group, and a phenyl group, each contributing to its chemical properties and potential therapeutic applications.
Anti-inflammatory and analgesic properties
As a derivative of thiophene carboxylic acid, the compound is known for its potential anti-inflammatory and analgesic (pain-relieving) effects, which may be useful in treating various conditions causing pain and inflammation.
Enhanced pharmacological activity
The presence of the chloro-acetylamino and phenyl groups may enhance the compound's pharmacological activity, potentially improving its effectiveness in treating inflammatory conditions.
Potential therapeutic applications
The compound may be effective in treating various inflammatory conditions, such as arthritis and other autoimmune diseases, due to its enhanced pharmacological activity and anti-inflammatory properties.
Need for further research
Further research and testing are required to fully understand the potential uses and effects of 2-(2-chloro-acetylamino)-4-phenyl-thiophene-3-carboxylic acid ethyl ester, including its safety, efficacy, and optimal dosage.
Check Digit Verification of cas no
The CAS Registry Mumber 77261-21-3 includes 8 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 5 digits, 7,7,2,6 and 1 respectively; the second part has 2 digits, 2 and 1 respectively.
Calculate Digit Verification of CAS Registry Number 77261-21:
(7*7)+(6*7)+(5*2)+(4*6)+(3*1)+(2*2)+(1*1)=133
133 % 10 = 3
So 77261-21-3 is a valid CAS Registry Number.
InChI:InChI=1/C15H14ClNO3S/c1-2-20-15(19)13-11(10-6-4-3-5-7-10)9-21-14(13)17-12(18)8-16/h3-7,9H,2,8H2,1H3,(H,17,18)
77261-21-3Relevant articles and documents
Tracing binding modes in hit-to-lead optimization: Chameleon-like poses of aspartic protease inhibitors
Kuhnert, Maren,K?ster, Helene,Bartholom?us, Ruben,Park, Ah Young,Shahim, Amir,Heine, Andreas,Steuber, Holger,Klebe, Gerhard,Diederich, Wibke E.
supporting information, p. 2849 - 2853 (2015/03/04)
Successful lead optimization in structure-based drug discovery depends on the correct deduction and interpretation of the underlying structure-activity relationships (SAR) to facilitate efficient decision-making on the next candidates to be synthesized. Consequently, the question arises, how frequently a binding mode (re)-validation is required, to ensure not to be misled by invalid assumptions on the binding geometry. We present an example in which minor chemical modifications within one inhibitor series lead to surprisingly different binding modes. X-ray structure determination of eight inhibitors derived from one core scaffold resulted in four different binding modes in the aspartic protease endothiapepsin, a well-established surrogate for e.g. renin and β-secretase. In addition, we suggest an empirical metrics that might serve as an indicator during lead optimization to qualify compounds as candidates for structural revalidation.
