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
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

Large-scale screening data

DiscoveRx KINOMEscan® screen Click here for help
A screen of 72 inhibitors against 456 human kinases. Quantitative data were derived using DiscoveRx KINOMEscan® platform.
http://www.discoverx.com/services/drug-discovery-development-services/kinase-profiling/kinomescan
Reference: 1,4

Key to terms and symbols Click column headers to sort
Target Name in screen Sp. Type Action Value Parameter
phosphorylase kinase catalytic subunit gamma 1 PHKG1 Hs Inhibitor Inhibition 9.4 pKd
mitogen-activated protein kinase kinase kinase 19 YSK4 Hs Inhibitor Inhibition 9.3 pKd
fms related receptor tyrosine kinase 3 FLT3(D835Y) Hs Inhibitor Inhibition 9.2 pKd
fms related receptor tyrosine kinase 3 FLT3(D835H) Hs Inhibitor Inhibition 9.2 pKd
large tumor suppressor kinase 2 LATS2 Hs Inhibitor Inhibition 9.0 pKd
NUAK family, SNF1-like kinase, 2 SNARK Hs Inhibitor Inhibition 9.0 pKd
fms related receptor tyrosine kinase 3 FLT3(N841I) Hs Inhibitor Inhibition 8.9 pKd
MAPK interacting serine/threonine kinase 2 MKNK2 Hs Inhibitor Inhibition 8.9 pKd
fms related receptor tyrosine kinase 3 FLT3(ITD) Hs Inhibitor Inhibition 8.8 pKd
polo like kinase 4 PLK4 Hs Inhibitor Inhibition 8.8 pKd
Displaying the top 10 targets  View all targets in screen »