adavosertib   Click here for help

GtoPdb Ligand ID: 7702

Synonyms: AZD 1775 | AZD-1775 | AZD1775 | MK-1775 | MK1775
PDB Ligand
Compound class: Synthetic organic
Comment: Adavosertib (AZD1775) inhibits WEE1 G2 checkpoint kinase. It was developed as a potential adjunctive therapeutic for advanced solid tumours. This compound is 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 8
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 103.82
Molecular weight 500.26
XLogP 2.79
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES C=CCn1c(=O)c2c(n1c1cccc(n1)C(O)(C)C)nc(nc2)Nc1ccc(cc1)N1CCN(CC1)C
Isomeric SMILES C=CCn1c(=O)c2c(n1c1cccc(n1)C(O)(C)C)nc(nc2)Nc1ccc(cc1)N1CCN(CC1)C
InChI InChI=1S/C27H32N8O2/c1-5-13-34-25(36)21-18-28-26(29-19-9-11-20(12-10-19)33-16-14-32(4)15-17-33)31-24(21)35(34)23-8-6-7-22(30-23)27(2,3)37/h5-12,18,37H,1,13-17H2,2-4H3,(H,28,29,31)
Bioactivity Comments
Pending publication, the data presented here is derived from the compound's record in AstaZeneca's Open Innovation Pharmacology Toolbox.
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
WEE1 G2 checkpoint kinase Primary target of this compound Hs Inhibitor Inhibition 8.3 pIC50 - 1
pIC50 8.3 (IC50 5.18x10-9 M) [1]