belumosudil   Click here for help

GtoPdb Ligand ID: 9558

Synonyms: KD-025 | KD025 | Rezurock® | SLx 2119 | SLx2119
Approved drug Immunopharmacology Ligand
belumosudil is an approved drug (FDA (2021))
Compound class: Synthetic organic
Comment: Belumosudil (KD025) is an oral and selective inhbitor of Rho associated coiled-coil containing protein kinase 2 (ROCK2) [1], with clinical anti-inflammatory/immunomodulatory activity.
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2D Structure
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Physico-chemical Properties
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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
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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. Cutler CS, Lee SJ, Arai S, Rotta M, Zoghi B, Lazaryan A, Ramakrishnan A, DeFilipp Z, Salhotra A, Chai-Ho W et al.. (2021)
Belumosudil for Chronic Graft-versus-Host Disease (cGVHD) After 2 or More Prior Lines of Therapy: The ROCKstar Study.
Blood, [Epub ahead of print]. DOI: 10.1182/blood.2021012021 [PMID:34265047]
3. Jagasia M, Lazaryan A, Bachier CR, Salhotra A, Weisdorf DJ, Zoghi B, Essell J, Green L, Schueller O, Patel J et al.. (2021)
ROCK2 Inhibition With Belumosudil (KD025) for the Treatment of Chronic Graft-Versus-Host Disease.
J Clin Oncol, 39 (17): 1888-1898. DOI: 10.1200/JCO.20.02754 [PMID:33877856]
4. 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]