lestaurtinib   Click here for help

GtoPdb Ligand ID: 5672

Synonyms: CEP-701 | KT-5555 | SP924
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Lestaurtinib was identified as an inhibitor of the receptor tyrosine kinase (RTK) FLT3 (fms-related tyrosine kinase 3) with activity against leukemia cells in vitro and in vivo [2]. It has activity against other RTKs. A drug repurposing sceen for breast cancer has identified lestaurtinib as a promising agent which appears to sensitise BRCA mutant and wild type breast cancer cells to the effects of the Poly (ADP-ribose) polymerase 1 (PARP1) inhibitor AG14361 [3].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 1
Topological polar surface area 88.65
Molecular weight 439.15
XLogP 5.17
No. Lipinski's rules broken 1
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Canonical SMILES OCC1(O)CC2OC1(C)n1c3c4n2c2ccccc2c4c2c(c3c3c1cccc3)CNC2=O
Isomeric SMILES OC[C@@]1(O)C[C@H]2O[C@]1(C)n1c3c4n2c2ccccc2c4c2c(c3c3c1cccc3)CNC2=O
InChI InChI=1S/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)/t18-,25+,26+/m1/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
8297 lestaurtinib
Synonyms Click here for help
CEP-701 | KT-5555 | SP924
Database Links Click here for help
Specialist databases
Reactome Drug Reactome logo R-ALL-9695703
Reactome Reaction Reactome logo R-HSA-9702508, R-HSA-9695828, R-HSA-9702593
Other databases
CAS Registry No. 111358-88-4
ChEMBL Ligand CHEMBL603469
GtoPdb PubChem SID 178102300
PubChem CID 126565
RCSB PDB Ligand 2V9
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Lestaurtinib (links to external site)
Cat. No. 3395