Zukic, S.; Ivanova, L.; Zusinaite, E.; Merits, A.; Maran, U. Discovery of a Novel Phthalazine-Based VEGFR-2 Inhibitor by Machine Learning Analysis of Diverse Chemical Space with Favorable Pharmacophores and Its Evaluation in Glioblastoma Cell Lines. Results in Chemistry, Under revision
Compound
| ID: | 85 | |
|---|---|---|
| Name: | Compound 85 | |
| Description: | Original numeration in publication: 30i | |
| Labels: | Training_set, Quinoxalines | |
| CAS: | ||
| InChi Code: | InChI=1S/C23H18ClN5O2S/c1-14-23(28-19-5-3-2-4-18(19)26-14)32-13-21(30)27-17-9-6-15(7-10-17)22(31)29-20-11-8-16(24)12-25-20/h2-12H,13H2,1H3,(H,27,30)(H,25,29,31) |
Properties
pIC50: Negative logarithm of half-maximal inhibitory concentration [-log(uM)]
| Value | Source or prediction |
|---|---|
| 8.21 |
Alanazi, M. M.; Eissa, I. H.; Alsaif, N. A. a. O., A. J.; Alanazi, W. A.; Alasmari, A. F. a. A., H.; Elkady, H.; Elwan, A. Design, synthesis, docking, ADMET studies, and anticancer evaluation of new 3-methylquinoxaline derivatives as VEGFR-2 inhibitors and apoptosis inducers. J. Enzyme Inhib. Med. Chem. 2021, 36, 1760–1782. https://doi.org/10.1080/14756366.2021.1956488 |
| 7.35867 |
Eq1: VEGFR-2 inhibition (Data used to train model) |