AZD4877   Click here for help

GtoPdb Ligand ID: 7708

Synonyms: AZD 4877 | AZD-4877 | cc-722
Compound class: Synthetic organic
Comment: AZD4877 was developed as an inhibitor of the kinesin spindle protein KIF11 (aka Eg5) and was investigated as a potential treatment for haematopoietic and solid malignancies. This compound is now included in AstaZeneca's Open Innovation Pharmacology Toolbox.
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 6
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 122.35
Molecular weight 503.24
XLogP 5.05
No. Lipinski's rules broken 1
Click here for help
Canonical SMILES NCCCN(C(c1nc2snc(c2c(=O)n1Cc1ccccc1)C)C(C)C)C(=O)c1ccc(cc1)C
Isomeric SMILES NCCCN(C(c1nc2snc(c2c(=O)n1Cc1ccccc1)C)C(C)C)C(=O)c1ccc(cc1)C
InChI InChI=1S/C28H33N5O2S/c1-18(2)24(32(16-8-15-29)27(34)22-13-11-19(3)12-14-22)25-30-26-23(20(4)31-36-26)28(35)33(25)17-21-9-6-5-7-10-21/h5-7,9-14,18,24H,8,15-17,29H2,1-4H3
Download 2D Structure Click here for help
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel