saracatinib   Click here for help

GtoPdb Ligand ID: 7731

Synonyms: AZD-0530 | AZD0530
PDB Ligand
Compound class: Synthetic organic
Comment: Saracatinib was developed as an inhibitor of Src family tyrosine kinases. This compound is now included in AstaZeneca's Open Innovation Pharmacology Toolbox.
Note that some bioactivity data may be associated with the difumarate salt (PubChem CID 44195703).
Saracatinib (AZD0530) is compound 33 in [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 90.44
Molecular weight 541.21
XLogP 2.81
No. Lipinski's rules broken 0
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Canonical SMILES CN1CCN(CC1)CCOc1cc(OC2CCOCC2)c2c(c1)ncnc2Nc1c(Cl)ccc2c1OCO2
Isomeric SMILES CN1CCN(CC1)CCOc1cc(OC2CCOCC2)c2c(c1)ncnc2Nc1c(Cl)ccc2c1OCO2
InChI InChI=1S/C27H32ClN5O5/c1-32-6-8-33(9-7-32)10-13-35-19-14-21-24(23(15-19)38-18-4-11-34-12-5-18)27(30-16-29-21)31-25-20(28)2-3-22-26(25)37-17-36-22/h2-3,14-16,18H,4-13,17H2,1H3,(H,29,30,31)
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Molecular structure representations generated using Open Babel