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
SMILES / InChI / InChIKey
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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)
InChI Key OUKYUETWWIPKQR-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-(5-chloro-1,3-benzodioxol-4-yl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinazolin-4-amine
International Nonproprietary Names Click here for help
INN number INN
9017 saracatinib
Synonyms Click here for help
AZD-0530 | AZD0530
Database Links Click here for help
CAS Registry No. 379231-04-6
ChEMBL Ligand CHEMBL217092
GtoPdb PubChem SID 223366064
PubChem CID 10302451
RCSB PDB Ligand H8H
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SynPHARM 80251 (in complex with SRC proto-oncogene, non-receptor tyrosine kinase)