SB 243213   

GtoPdb Ligand ID: 194

Synonyms: SB-243,213 | SB-243213 | SB243213A
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 67.35
Molecular weight 428.15
XLogP 3.85
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C(N1CCc2c1cc(c(c2)C)C(F)(F)F)Nc1ccc(nc1)Oc1cccnc1C
Isomeric SMILES O=C(N1CCc2c1cc(c(c2)C)C(F)(F)F)Nc1ccc(nc1)Oc1cccnc1C
InChI InChI=1S/C22H19F3N4O2/c1-13-10-15-7-9-29(18(15)11-17(13)22(23,24)25)21(30)28-16-5-6-20(27-12-16)31-19-4-3-8-26-14(19)2/h3-6,8,10-12H,7,9H2,1-2H3,(H,28,30)
InChI Key ZETBBVYSBABLHL-UHFFFAOYSA-N