prexasertib   Click here for help

GtoPdb Ligand ID: 9549

Synonyms: LY2606368
Compound class: Synthetic organic
Comment: Prexasertib (LY2606368), an investigational small molecule checkpoint kinase 1 (CHK1) inhibitor [2] that exhibits anti-tumour activity in preclinical models of pediatric cancer.
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 3
Rotatable bonds 8
Topological polar surface area 134.76
Molecular weight 365.16
XLogP 1.73
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES NCCCOc1cccc(c1c1[nH]nc(c1)Nc1cnc(cn1)C#N)OC
Isomeric SMILES NCCCOc1cccc(c1c1[nH]nc(c1)Nc1cnc(cn1)C#N)OC
InChI InChI=1S/C18H19N7O2/c1-26-14-4-2-5-15(27-7-3-6-19)18(14)13-8-16(25-24-13)23-17-11-21-12(9-20)10-22-17/h2,4-5,8,10-11H,3,6-7,19H2,1H3,(H2,22,23,24,25)
InChI Key DOTGPNHGTYJDEP-UHFFFAOYSA-N
No information available.
Summary of Clinical Use Click here for help
Clinical development of prexasertib includes a phase 1 trial in pediatric solid tumors (NCT02808650).
Mechanism Of Action and Pharmacodynamic Effects Click here for help
Inhibition of CHK1 disrupts the DNA damage response, resulting in the accumulation of DNA damage and eventual cell death.