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
SMILES / InChI / InChIKey
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)
InChI Key BKWJAKQVGHWELA-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
International Nonproprietary Names Click here for help
INN number INN
10667 adavosertib
Synonyms Click here for help
AZD 1775 | AZD-1775 | AZD1775 | MK-1775 | MK1775
Database Links Click here for help
CAS Registry No. 955365-80-7
ChEMBL Ligand CHEMBL1976040
GtoPdb PubChem SID 223366035
PubChem CID 24856436
RCSB PDB Ligand 8X7
Search Google for chemical match using the InChIKey BKWJAKQVGHWELA-UHFFFAOYSA-N
Search Google for chemicals with the same backbone BKWJAKQVGHWELA
Search PubMed clinical trials adavosertib
Search PubMed titles adavosertib
Search PubMed titles/abstracts adavosertib
UniChem Compound Search for chemical match using the InChIKey BKWJAKQVGHWELA-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey BKWJAKQVGHWELA-UHFFFAOYSA-N