SB-706375   Click here for help

GtoPdb Ligand ID: 2165

Synonyms: SB706375
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 85.48
Molecular weight 538.04
XLogP 3.95
No. Lipinski's rules broken 0
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Canonical SMILES COc1cc(c(cc1OC)Br)S(=O)(=O)Nc1ccc(c(c1)OC1CCN(C1)C)C(F)(F)F
Isomeric SMILES COc1cc(c(cc1OC)Br)S(=O)(=O)Nc1ccc(c(c1)O[C@@H]1CCN(C1)C)C(F)(F)F
InChI InChI=1S/C20H22BrF3N2O5S/c1-26-7-6-13(11-26)31-16-8-12(4-5-14(16)20(22,23)24)25-32(27,28)19-10-18(30-3)17(29-2)9-15(19)21/h4-5,8-10,13,25H,6-7,11H2,1-3H3/t13-/m1/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
Database Links Click here for help
Specialist databases
GPCRdb Ligand SB-706375
Other databases
BindingDB Ligand 50249878
CAS Registry No. 733734-61-7 (source: Scifinder)
ChEMBL Ligand CHEMBL522770
GtoPdb PubChem SID 135651016
PubChem CID 21023902
Search Google for chemical match using the InChIKey BPOWQJYAMDEAFF-CYBMUJFWSA-N
Search Google for chemicals with the same backbone BPOWQJYAMDEAFF
UniChem Compound Search for chemical match using the InChIKey BPOWQJYAMDEAFF-CYBMUJFWSA-N
UniChem Connectivity Search for chemical match using the InChIKey BPOWQJYAMDEAFF-CYBMUJFWSA-N

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SB 706375 (links to external site)
Cat. No. 4667