CHMFL-KIT-8140   Click here for help

GtoPdb Ligand ID: 9301

Compound class: Synthetic organic
Comment: CHMFL-KIT-8140 is a type II KIT inhibitor capable of inhibiting the wild type kinase and theT670I gatekeeper mutant [1]. KIT is a Tec family receptor tyrosine kinase.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 14
Topological polar surface area 114.05
Molecular weight 651.27
XLogP 5.37
No. Lipinski's rules broken 2
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Canonical SMILES CCC(=O)NCC1CCN(CC1)c1ccc(cc1C(F)(F)F)NC(=O)Nc1cccc(c1)Oc1cnc2c(c1)cc(c(c2)OC)OC
Isomeric SMILES CCC(=O)NCC1CCN(CC1)c1ccc(cc1C(F)(F)F)NC(=O)Nc1cccc(c1)Oc1cnc2c(c1)cc(c(c2)OC)OC
InChI InChI=1S/C34H36F3N5O5/c1-4-32(43)39-19-21-10-12-42(13-11-21)29-9-8-24(17-27(29)34(35,36)37)41-33(44)40-23-6-5-7-25(16-23)47-26-14-22-15-30(45-2)31(46-3)18-28(22)38-20-26/h5-9,14-18,20-21H,4,10-13,19H2,1-3H3,(H,39,43)(H2,40,41,44)
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Molecular structure representations generated using Open Babel