3D QSAR/CoMFA and CoMSIA Studies on Antileukemic Steroidal Esters Coupled with Conformationally Flexible Nitrogen Mustards was written by Kapou, Agnes;Benetis, Nikolas-P.;Durdagi, Serdar;Nikolaropoulos, Sotiris;Mavromoustakos, Thomas. And the article was included in Journal of Chemical Information and Modeling in 2008.Computed Properties of C10H13NO2 This article mentions the following:
Thirty-eight antileukemic steroidal esters possessing conformationally flexible nitrogen mustards were studied, and the 3D QSAR/CoMFA and CoMSIA methodologies were applied in order to derive the correlation between their structure and the in vivo antileukemic activity. These compounds show significantly reduced toxicity and possibly increased bioavailability compared to free nitrogen mustards and therefore constitute potent antileukemic drugs. Both the CoMFA and CoMSIA studies gave similar results indicating that the steric effect and the hydrophobic/hydrophilic balance especially in the steroidal part of the mols. probably determined their bioactivity. Of paramount interest is the observation that the orientation of the alkylating part of the SMEs toward the surface of ring B of the steroidal skeleton was related with increased activity. Concerning the steroidal part, the presence of hydrophobic groups in rings B and D was found to be important for enhanced activity. Enhancement of antileukemic potency is further observed if hydrophilic/H-bond acceptor groups are present at the positions 7 and 17 of the steroidal skeleton. Leapfrog simulations provided novel compounds which lead our future synthetic endeavor for obtaining SMEs with optimum bioactivity. In the experiment, the researchers used many compounds, for example, Ethyl 3-amino-4-methylbenzoate (cas: 41191-92-8Computed Properties of C10H13NO2).
Ethyl 3-amino-4-methylbenzoate (cas: 41191-92-8) belongs to esters. Esters are widespread in nature and are widely used in industry. In nature, fats are in general triesters derived from glycerol and fatty acids. Esters are responsible for the aroma of many fruits. Esterification is the general name for a chemical reaction in which two reactants (typically an alcohol and an acid) form an ester as the reaction product. Esters are common in organic chemistry and biological materials.Computed Properties of C10H13NO2
Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics