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

GtoPdb Ligand ID: 10549

PDB Ligand 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
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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)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
GtoPdb PubChem SID 404858998
PubChem CID 139600335
RCSB PDB Ligand 36H
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