SN-1   

GtoPdb Ligand ID: 6401

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 127.35
Molecular weight 461.21
XLogP 4.45
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCOc1ccc(cc1c1nc(=O)c2c([nH]1)c(nn2C)C(C)(C)C)S(=O)(=O)NC(C)(C)C
Isomeric SMILES CCOc1ccc(cc1c1nc(=O)c2c([nH]1)c(nn2C)C(C)(C)C)S(=O)(=O)NC(C)(C)C
InChI InChI=1S/C22H31N5O4S/c1-9-31-15-11-10-13(32(29,30)26-22(5,6)7)12-14(15)19-23-16-17(20(28)24-19)27(8)25-18(16)21(2,3)4/h10-12,26H,9H2,1-8H3,(H,23,24,28)
InChI Key VMVZVLPMWCBOFI-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]