S3969   

GtoPdb Ligand ID: 4305

Synonyms: S 3969
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 90.42
Molecular weight 320.16
XLogP 3.23
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OCCNC(=O)C(Sc1c[nH]c2c1c(C)ccc2)CC(C)C
Isomeric SMILES OCCNC(=O)C(Sc1c[nH]c2c1c(C)ccc2)CC(C)C
InChI InChI=1S/C17H24N2O2S/c1-11(2)9-14(17(21)18-7-8-20)22-15-10-19-13-6-4-5-12(3)16(13)15/h4-6,10-11,14,19-20H,7-9H2,1-3H3,(H,18,21)
InChI Key FTNIWEHRMFLJKE-UHFFFAOYSA-N
References
1. Lu M, Echeverri F, Kalabat D, Laita B, Dahan DS, Smith RD, Xu H, Staszewski L, Yamamoto J, Ling J et al.. (2008)
Small molecule activator of the human epithelial sodium channel.
J. Biol. Chem., 283 (18): 11981-94. [PMID:18326490]