lestaurtinib   Click here for help

GtoPdb Ligand ID: 5672

Synonyms: CEP-701 | KT-5555 | SP924
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
SMILES / InChI / InChIKey
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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
InChI Key UIARLYUEJFELEN-LROUJFHJSA-N

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