compound 18e [PMID: 31670517]   Click here for help

GtoPdb Ligand ID: 10549

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Compound 18e is an optimised, orally bioavailable dual Janus kinase 2 (JAK2)/fms related tyrosine kinase 3 (FLT3) inhibitor [1]. It exhibits anti-tumour activity in vitro and in vivo.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 82.34
Molecular weight 467.28
XLogP 3.48
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OCCN(C1CCN(CC1)c1ccc(cc1F)Nc1ncc(c(n1)c1cnn(c1)C(C)C)C)C
Isomeric SMILES OCCN(C1CCN(CC1)c1ccc(cc1F)Nc1ncc(c(n1)c1cnn(c1)C(C)C)C)C
InChI InChI=1S/C25H34FN7O/c1-17(2)33-16-19(15-28-33)24-18(3)14-27-25(30-24)29-20-5-6-23(22(26)13-20)32-9-7-21(8-10-32)31(4)11-12-34/h5-6,13-17,21,34H,7-12H2,1-4H3,(H,27,29,30)
InChI Key CVLXNRIQVFIVGY-UHFFFAOYSA-N
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Compound class Synthetic organic
IUPAC Name Click here for help
2-((1-(2-Fluoro-4-((4-(1-isopropyl-1H-pyrazol-4-yl)-5-methylpyrimidin-2-yl)amino)phenyl)piperidin-4-yl)(methyl)amino)ethan-1-ol
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GtoPdb PubChem SID 404858998
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