SN-2   Click here for help

GtoPdb Ligand ID: 6402

Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 0
Hydrogen bond donors 0
Rotatable bonds 1
Topological polar surface area 21.59
Molecular weight 255.16
XLogP 4.9
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES Cc1cc(C)c(c(c1)C)C1=NOC2C1C1CCC2C1
Isomeric SMILES Cc1cc(C)c(c(c1)C)C1=NOC2C1C1CCC2C1
InChI InChI=1S/C17H21NO/c1-9-6-10(2)14(11(3)7-9)16-15-12-4-5-13(8-12)17(15)19-18-16/h6-7,12-13,15,17H,4-5,8H2,1-3H3
InChI Key WKLZNTYMDOPBSE-UHFFFAOYSA-N
References
1. Grimm C, Jörs S, Saldanha SA, Obukhov AG, Pan B, Oshima K, Cuajungco MP, Chase P, Hodder P, Heller S. (2010)
Small molecule activators of TRPML3.
Chem. Biol., 17 (2): 135-48. [PMID:20189104]