compound 26 [PMID: 21733693]   Click here for help

GtoPdb Ligand ID: 8783

Synonyms: Example 23 [WO2010104899A1]
Compound class: Synthetic organic
Comment: Compound 26 was developed in a study to discover novel inhibitors of the constitutively active V600E mutant BRAF kinase [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 10
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 158.85
Molecular weight 667.16
XLogP 5.14
No. Lipinski's rules broken 1
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Canonical SMILES CC(c1sc(c(n1)c1ccc(c(c1)NS(=O)(=O)c1c(F)cccc1F)F)c1ccnc(n1)Nc1ccc(nc1)N1CCOCC1)C
Isomeric SMILES CC(c1sc(c(n1)c1ccc(c(c1)NS(=O)(=O)c1c(F)cccc1F)F)c1ccnc(n1)Nc1ccc(nc1)N1CCOCC1)C
InChI InChI=1S/C31H28F3N7O3S2/c1-18(2)30-39-27(19-6-8-21(32)25(16-19)40-46(42,43)29-22(33)4-3-5-23(29)34)28(45-30)24-10-11-35-31(38-24)37-20-7-9-26(36-17-20)41-12-14-44-15-13-41/h3-11,16-18,40H,12-15H2,1-2H3,(H,35,37,38)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
Example 23 [WO2010104899A1]
Database Links Click here for help
ChEMBL Ligand CHEMBL1808264
GtoPdb PubChem SID 252827441
PubChem CID 46927672
Search Google for chemical match using the InChIKey KJUCPVIVNLPLEE-UHFFFAOYSA-N
Search Google for chemicals with the same backbone KJUCPVIVNLPLEE
UniChem Compound Search for chemical match using the InChIKey KJUCPVIVNLPLEE-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey KJUCPVIVNLPLEE-UHFFFAOYSA-N