BELUMOSUDIL

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Synonyms
Status
Molecule Category Free-form
UNII 834YJF89WO
EPA CompTox DTXSID80238425

Structure

InChI Key GKHIVNAUVKXIIY-UHFFFAOYSA-N
Smiles CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1
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)

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H24N6O2
Molecular Weight 452.52
AlogP 4.82
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 104.82
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 34.0

Pharmacology

Mechanism of Action Action Reference
Rho-associated protein kinase 2 inhibitor INHIBITOR FDA
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase DMPK family AGC protein kinase ROCK subfamily
- 100 - 40-105 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 100 - 40-105 -

Target Conservation

Protein: Rho-associated protein kinase 2
Description: Rho-associated protein kinase 2
Organism : Homo sapiens
O75116 ENSG00000134318

Cross References

Resources Reference
ChEMBL CHEMBL2005186
FDA SRS 834YJF89WO
Guide to Pharmacology 9558
SureChEMBL SCHEMBL878202
ZINC ZINC000063298464
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