Electronic Supplementary Material (ESI) for RSC Advances. This journal is © The Royal Society of Chemistry 2020 Design, Synthesis and In Silico Studies of New Quinazolinone Derivatives as Antitumor PARP-1 Inhibitors Sayed K. Ramadana, Eman Z. Elrazazb, Khaled A. M. Abouzid b,c *, Abeer M. El-Naggar a, * a Department of Chemistry, Faculty of Science, Ain Shams University, Abbassia, 11566 Cairo, Egypt b Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Ain Shams University, Abbassia, 11566 Cairo, Egypt c Department of Organic and Medicinal Chemistry, Faculty of Pharmacy, University of Sadat City, Sadat City, Egypt Supporting information * Corresponding authors: Khaled A. M. Abouzid Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Ain Shams University, Abbassia, 11566 Cairo, Egypt Email:
[email protected] Abeer M. El-Naggar Chemistry Department, Faculty of Science, Ain Shams University, Abbassia, Cairo-11566, Egypt. E-mail:
[email protected] 1 3-Phenyl-2-thioxo-2,3-dihydroquinazolin-4(1H)-one (3). IR O Ph N N S H 2 HNMR O Ph N N S H 3 HNMR-D2O O Ph N N S H 4 Methyl 4-(2-((4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)thio)acetamido)benzoate (5a). IR O Ph N N S O CH2 C HN COOCH3 5 1H NMR O Ph N N S O CH2 C HN COOCH3 6 O Ph N N S O CH2 C HN COOCH3 7 Dr_AbeerElngar-Q1_PROTON_01 Dr_AbeerElngar-Q18.06 8.06 8.04 8.04 7.91 7.89 7.81 7.80 7.79 7.78 7.77 7.76 7.73 7.71 7.59 7.58 7.58 7.57 7.50 7.49 7.48 7.47 7.46 7.42 7.42 900 800 700 O Ph N 600 N S 500 O CH2 C 400 HN 300 COOCH3 200 100 0 1.00 2.02 1.10 2.00 2.81 3.79 8.05 7.95 7.85 7.75 7.70 7.65 7.55 7.45 7.35 7.25 7.15 7.05 6.95 6.85 f1 (ppm) 8 D2O O Ph N N S O CH2 C HN COOCH3 9 Mass O Ph N N S O CH2 C HN COOCH3 10 IR N-(4-acetylphenyl)-2-((4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)thio)acetamide %T 1 - - - 0 1 3 2 8 9 1 2 3 4 5 6 7 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Q 0 1 A C 2 3 5 0 0 3461.26 N O N 3245.06 3181.61 S Ph 3 3102.37 0 0 0 3040.44 3006.80 O N H 2 5 0 W 0 11 a v e n O u m b CH e r s 3 ( 2 c 0 m 0 - 0 1 ) 1961.86 1925.29 (5b).