reldesemtiv   Click here for help

GtoPdb Ligand ID: 11801

Synonyms: CK-107 | CK-2127107 | CK2127107
Compound class: Synthetic organic
Comment: Reldesemtiv (CK-2127107) is a second generation fast skeletal muscle troponin activator [1], that was designed to improve upon tirasemtiv. Reldesemtiv slows the rate of calcium release from the troponin complex, and sensitises the sarcomere to calcium which leads to increased contractility in fast skeletal muscle fibres. Like tirasemtiv, reldesemtiv was proposed to offer a therapeutic option for debilitating muscle weakness/muscle fatigue in diseases such as spinal muscular atrophy (SMA) and amyotrophic lateral sclerosis (ALS).
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 98.2
Molecular weight 384.15
XLogP 1.1
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES FC1CC(C1)(CNc1ncc(cn1)n1ccc(c1)C(=O)N)c1ncccc1F
Isomeric SMILES C1C(CC1(CNc1ncc(cn1)n1ccc(c1)C(=O)N)c1c(cccn1)F)F
InChI InChI=1S/C19H18F2N6O/c20-13-6-19(7-13,16-15(21)2-1-4-23-16)11-26-18-24-8-14(9-25-18)27-5-3-12(10-27)17(22)28/h1-5,8-10,13H,6-7,11H2,(H2,22,28)(H,24,25,26)
InChI Key MQXWPWOCXGARRK-UHFFFAOYSA-N
Download 2D Structure Click here for help
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel