Journal of Molecular Modeling

Supplementary Information

Pharmacophore, QSAR and ADME based Semi-synthesis and in-vitro Evaluation of Ursolic acid analogs for anti-cancer activity

Komal Kalani1, Dharmendra Kumar Yadav2, Feroz Khan2,

S.K. Srivastava1*, Nitasha Suri3

Supplementary Table-1: Test data set for CNS human cancer cell line (SF-295).

S.No. / Structure / Exp. log IC50 (µM) / Pred. log IC50 (µM) / Reference
1. / / -0.086 / -0.076 / Eufranio N. da Silva Junior et al.3-Arylamino and 3-Alkoxy-nor-β-lapachone Derivatives: Synthesis and Cytotoxicity against Cancer Cell Lines. J. Med. Chem. 2010, 53, 504–508
(5-Synthesis and Cytotoxicity)
2. / / 0.121 / 0.118 / Eufranio N. da Silva Junior et al.3-Arylamino and 3-Alkoxy-nor-β-lapachone Derivatives: Synthesis and Cytotoxicity against Cancer Cell Lines. J. Med. Chem. 2010, 53, 504–508
(6-Synthesis and Cytotoxicity)
3. / / 0.262 / 0.193 / Eufranio N. da Silva Junior et al.3-Arylamino and 3-Alkoxy-nor-β-lapachone Derivatives: Synthesis and Cytotoxicity against Cancer Cell Lines. J. Med. Chem. 2010, 53, 504–508
(7-Synthesis and Cytotoxicity)
4. / / 0.045 / 0.021 / Eufranio N. da Silva Junior et al.3-Arylamino and 3-Alkoxy-nor-β-lapachone Derivatives: Synthesis and Cytotoxicity against Cancer Cell Lines. J. Med. Chem. 2010, 53, 504–508
(8-Synthesis and Cytotoxicity)
5. / / 0.260 / 0.326 / Eufranio N. da Silva Junior et al.3-Arylamino and 3-Alkoxy-nor-β-lapachone Derivatives: Synthesis and Cytotoxicity against Cancer Cell Lines. J. Med. Chem. 2010, 53, 504–508
(9-Synthesis and Cytotoxicity)

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