sapitinib   Click here for help

GtoPdb Ligand ID: 7717

Synonyms: AZD-8931 | AZD8931
Compound class: Synthetic organic
Comment: Sapitinib is an inhibitor of all members of the epidermal growth factor receptor (EGFR) receptor tyrosine kinase family [1] and was investigated as a potential oncology therapeutic. This compound is now 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 6
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 88.61
Molecular weight 473.16
XLogP 2.94
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CNC(=O)CN1CCC(CC1)Oc1cc2c(ncnc2cc1OC)Nc1cccc(c1F)Cl
Isomeric SMILES CNC(=O)CN1CCC(CC1)Oc1cc2c(ncnc2cc1OC)Nc1cccc(c1F)Cl
InChI InChI=1S/C23H25ClFN5O3/c1-26-21(31)12-30-8-6-14(7-9-30)33-20-10-15-18(11-19(20)32-2)27-13-28-23(15)29-17-5-3-4-16(24)22(17)25/h3-5,10-11,13-14H,6-9,12H2,1-2H3,(H,26,31)(H,27,28,29)
InChI Key DFJSJLGUIXFDJP-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[4-[4-[(3-chloro-2-fluorophenyl)amino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-N-methylacetamide
International Nonproprietary Names Click here for help
INN number INN
9528 sapitinib
Synonyms Click here for help
AZD-8931 | AZD8931
Database Links Click here for help
CAS Registry No. 848942-61-0
ChEMBL Ligand CHEMBL2408045
GtoPdb PubChem SID 223366050
PubChem CID 11488320
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