momelotinib   Click here for help

GtoPdb Ligand ID: 7791

Synonyms: CYT-387 | CYT387
PDB Ligand
Compound class: Synthetic organic
Comment: Momelotinib is an investigational janus kinase inhibitor.
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 2
Rotatable bonds 7
Topological polar surface area 103.17
Molecular weight 414.18
XLogP 2.52
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES N#CCNC(=O)c1ccc(cc1)c1ccnc(n1)Nc1ccc(cc1)N1CCOCC1
Isomeric SMILES N#CCNC(=O)c1ccc(cc1)c1ccnc(n1)Nc1ccc(cc1)N1CCOCC1
InChI InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28)
InChI Key ZVHNDZWQTBEVRY-UHFFFAOYSA-N