compound 46 [PMID: 16451062]   Click here for help

GtoPdb Ligand ID: 8355

Compound class: Synthetic organic
Comment: Compound 46 is a modified analogue of ZM447439, with improved affinity for Aurora kinases A and B [1].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 13
Topological polar surface area 149.97
Molecular weight 580.23
XLogP 1.97
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES OCC1CCN(CC1)CCCOc1cc2ncnc(c2cc1OC)Nc1ncc(s1)CC(=O)Nc1cccc(c1)F
Isomeric SMILES OCC1CCN(CC1)CCCOc1cc2ncnc(c2cc1OC)Nc1ncc(s1)CC(=O)Nc1cccc(c1)F
InChI InChI=1S/C29H33FN6O4S/c1-39-25-14-23-24(15-26(25)40-11-3-8-36-9-6-19(17-37)7-10-36)32-18-33-28(23)35-29-31-16-22(41-29)13-27(38)34-21-5-2-4-20(30)12-21/h2,4-5,12,14-16,18-19,37H,3,6-11,13,17H2,1H3,(H,34,38)(H,31,32,33,35)
InChI Key QNJAKUMXJFWQOG-UHFFFAOYSA-N
References
1. Jung FH, Pasquet G, Lambert-van der Brempt C, Lohmann JJ, Warin N, Renaud F, Germain H, De Savi C, Roberts N, Johnson T et al.. (2006)
Discovery of novel and potent thiazoloquinazolines as selective Aurora A and B kinase inhibitors.
J Med Chem, 49 (3): 955-70. [PMID:16451062]