DG-041   Click here for help

GtoPdb Ligand ID: 5822

Synonyms: DTSI
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 7
Topological polar surface area 104.79
Molecular weight 589.93
XLogP 6.38
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Clc1ccc(c(c1)Cl)Cn1cc(c2c1c(C=CC(=O)NS(=O)(=O)c1sc(c(c1)Cl)Cl)cc(c2)F)C
Isomeric SMILES Clc1ccc(c(c1)Cl)Cn1cc(c2c1c(/C=C/C(=O)NS(=O)(=O)c1sc(c(c1)Cl)Cl)cc(c2)F)C
InChI InChI=1S/C23H15Cl4FN2O3S2/c1-12-10-30(11-14-2-4-15(24)7-18(14)25)22-13(6-16(28)8-17(12)22)3-5-20(31)29-35(32,33)21-9-19(26)23(27)34-21/h2-10H,11H2,1H3,(H,29,31)/b5-3+
InChI Key BFBTVZNKWXWKNZ-HWKANZROSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(E)-3-[1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide
Synonyms Click here for help
DTSI
Database Links Click here for help
CAS Registry No. 861238-35-9
ChEBI CHEBI:683423
ChEMBL Ligand CHEMBL565591
GtoPdb PubChem SID 178102447
PubChem CID 11296282
PubChem SID 103709293
Search Google for chemical match using the InChIKey BFBTVZNKWXWKNZ-HWKANZROSA-N
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UniChem Compound Search for chemical match using the InChIKey BFBTVZNKWXWKNZ-HWKANZROSA-N
UniChem Connectivity Search for chemical match using the InChIKey BFBTVZNKWXWKNZ-HWKANZROSA-N

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Tocris
DG 041 (links to external site)
Cat. No. 6240