compound 6li [Chan et al., 2022]   Click here for help

GtoPdb Ligand ID: 12249

Compound class: Synthetic organic
Comment: Compound 6li is reported as an orally bioactive inhbitor of AXL receptor tyrosine kinase [1]. It was designed for antitumour potential.
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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 13
Topological polar surface area 112
Molecular weight 632.31
XLogP 4.83
No. Lipinski's rules broken 1
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Canonical SMILES COc1cc2c(ccnc2cc1OCCCN1CCOCC1)Oc1ccc(cc1F)Nc1nn(cc1C(=O)NC1CCCCC1)C
Isomeric SMILES COc1c(OCCCN2CCOCC2)cc2nccc(Oc3c(F)cc(Nc4nn(C)cc4C(=O)NC4CCCCC4)cc3)c2c1
InChI InChI=1S/C34H41FN6O5/c1-40-22-26(34(42)38-23-7-4-3-5-8-23)33(39-40)37-24-9-10-30(27(35)19-24)46-29-11-12-36-28-21-32(31(43-2)20-25(28)29)45-16-6-13-41-14-17-44-18-15-41/h9-12,19-23H,3-8,13-18H2,1-2H3,(H,37,39)(H,38,42)
1. Chan S, Zhang Y, Wang J, Yu Q, Peng X, Zou J, Zhou L, Tan L, Duan Y, Zhou Y et al.. (2022)
Discovery of 3-Aminopyrazole Derivatives as New Potent and Orally Bioavailable AXL Inhibitors.
Journal of Nedicinal Chemistry,. DOI: 10.1021/acs.jmedchem.2c01346