compound 20 [Bergeron et al., 2016]   Click here for help

GtoPdb Ligand ID: 9171

PDB Ligand
Compound class: Synthetic organic
Comment: Compound 20 is a type II inhibitor (binds in a DMG-out mode) of CDK8, with an improved selectivity profile compared to sorafenib [2]. It is one of the compounds claimed in patent WO2015049325 [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 3
Rotatable bonds 9
Topological polar surface area 94.65
Molecular weight 479.23
XLogP 2.33
No. Lipinski's rules broken 0
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Canonical SMILES CNc1nccc(n1)N1CCC(C1)NC(=O)Nc1ccc(c(c1)C(F)(F)F)CN1CCOCC1
Isomeric SMILES CNc1nccc(n1)N1CC[C@@H](C1)NC(=O)Nc1ccc(c(c1)C(F)(F)F)CN1CCOCC1
InChI InChI=1S/C22H28F3N7O2/c1-26-20-27-6-4-19(30-20)32-7-5-17(14-32)29-21(33)28-16-3-2-15(18(12-16)22(23,24)25)13-31-8-10-34-11-9-31/h2-4,6,12,17H,5,7-11,13-14H2,1H3,(H,26,27,30)(H2,28,29,33)/t17-/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
GtoPdb PubChem SID 315661254
PubChem CID 117995570
RCSB PDB Ligand 66X
Search Google for chemical match using the InChIKey LVIYMOOJJGCMCP-KRWDZBQOSA-N
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