LY2119620   Click here for help

GtoPdb Ligand ID: 6938

Synonyms: LY 2119620 | LY-2119620
PDB Ligand
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 7
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 129.03
Molecular weight 437.13
XLogP 1.59
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES CN1CCN(CC1)C(=O)COc1nc2sc(c(c2c(c1Cl)C)N)C(=O)NC1CC1
Isomeric SMILES CN1CCN(CC1)C(=O)COc1nc2sc(c(c2c(c1Cl)C)N)C(=O)NC1CC1
InChI InChI=1S/C19H24ClN5O3S/c1-10-13-15(21)16(17(27)22-11-3-4-11)29-19(13)23-18(14(10)20)28-9-12(26)25-7-5-24(2)6-8-25/h11H,3-9,21H2,1-2H3,(H,22,27)
1. Croy CH, Schober DA, Xiao H, Quets A, Christopoulos A, Felder CC. (2014)
Characterization of the novel positive allosteric modulator, LY2119620, at the muscarinic M(2) and M(4) receptors.
Mol Pharmacol, 86 (1): 106-15. [PMID:24807965]
2. Kruse AC, Ring AM, Manglik A, Hu J, Hu K, Eitel K, Hübner H, Pardon E, Valant C, Sexton PM et al.. (2013)
Activation and allosteric modulation of a muscarinic acetylcholine receptor.
Nature, 504 (7478): 101-6. [PMID:24256733]