KD025   

GtoPdb Ligand ID: 9558

Synonyms: KD-025 | SLx 2119 | SLx2119
Compound class: Synthetic organic
Comment: KD025 is a selective inhbitor of Rho associated coiled-coil containing protein kinase 2 (ROCK2) [1], with clinical anti-inflammatory/immunomodulatory potential.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 104.82
Molecular weight 452.2
XLogP 5.15
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CC(NC(=O)COc1cccc(c1)c1nc(Nc2ccc3c(c2)cn[nH]3)c2c(n1)cccc2)C
Isomeric SMILES CC(NC(=O)COc1cccc(c1)c1nc(Nc2ccc3c(c2)cn[nH]3)c2c(n1)cccc2)C
InChI InChI=1S/C26H24N6O2/c1-16(2)28-24(33)15-34-20-7-5-6-17(13-20)25-30-23-9-4-3-8-21(23)26(31-25)29-19-10-11-22-18(12-19)14-27-32-22/h3-14,16H,15H2,1-2H3,(H,27,32)(H,28,33)(H,29,30,31)
InChI Key GKHIVNAUVKXIIY-UHFFFAOYSA-N
References
1. Boerma M, Fu Q, Wang J, Loose DS, Bartolozzi A, Ellis JL, McGonigle S, Paradise E, Sweetnam P, Fink LM et al.. (2008)
Comparative gene expression profiling in three primary human cell lines after treatment with a novel inhibitor of Rho kinase or atorvastatin.
Blood Coagul. Fibrinolysis, 19 (7): 709-18. [PMID:18832915]
2. Tengesdal IW, Kitzenberg D, Li S, Nyuydzefe MS, Chen W, Weiss JM, Zhang J, Waksal SD, Zanin-Zhorov A, Dinarello CA. (2018)
The selective ROCK2 inhibitor KD025 reduces IL-17 secretion in human peripheral blood mononuclear cells independent of IL-1 and IL-6.
Eur. J. Immunol., 48 (10): 1679-1686. [PMID:30098001]