L-826266   Click here for help

GtoPdb Ligand ID: 5844

Synonyms: compound 10b [PMID: 11504634] [3] | LS-193774 | MF266-3
Compound class: Synthetic organic
Comment: L-826266 and L-798,106 are similar, except L-826266 has a Cl-group and L-798,106 does not.
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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 80.85
Molecular weight 569.01
XLogP 7.31
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc(cc1S(=O)(=O)NC(=O)C=Cc1cc(Cl)ccc1Cc1ccc2c(c1)cccc2)Br
Isomeric SMILES COc1ccc(cc1S(=O)(=O)NC(=O)/C=C/c1cc(Cl)ccc1Cc1ccc2c(c1)cccc2)Br
InChI InChI=1S/C27H21BrClNO4S/c1-34-25-12-10-23(28)17-26(25)35(32,33)30-27(31)13-9-22-16-24(29)11-8-21(22)15-18-6-7-19-4-2-3-5-20(19)14-18/h2-14,16-17H,15H2,1H3,(H,30,31)/b13-9+
InChI Key DYXFUJYHEDGCLS-UKTHLTGXSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(E)-N-(5-bromo-2-methoxyphenyl)sulfonyl-3-[5-chloro-2-(naphthalen-2-ylmethyl)phenyl]prop-2-enamide
Synonyms Click here for help
compound 10b [PMID: 11504634] [3] | LS-193774 | MF266-3
Database Links Click here for help
GtoPdb PubChem SID 178102469
PubChem CID 9808643
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