NS6180   

GtoPdb Ligand ID: 9318

Compound class: Synthetic organic
Comment: NS6180 is a KCa3.1 channel inhibitor. It prevents T-cell activation and inflammation in a rat model of inflammatory bowel disease.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 45.61
Molecular weight 323.06
XLogP 3.99
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C1CSc2c(N1Cc1cccc(c1)C(F)(F)F)cccc2
Isomeric SMILES O=C1CSc2c(N1Cc1cccc(c1)C(F)(F)F)cccc2
InChI InChI=1S/C16H12F3NOS/c17-16(18,19)12-5-3-4-11(8-12)9-20-13-6-1-2-7-14(13)22-10-15(20)21/h1-8H,9-10H2
InChI Key ZUIJXKLTUFCDGO-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-3-one
Database Links
GtoPdb PubChem SID 318164837
PubChem CID 11837221
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Tocris
NS 6180
Cat. No. 4864