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.
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2D Structure
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Physico-chemical Properties
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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
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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
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