HSD1590   

GtoPdb Ligand ID: 10424

Compound class: Synthetic organic
Comment: HSD1590 is a boronic acid-containing Rho-associated kinase (ROCK) inhibitor [1]. In vitro, it is more potent than netarsudil at binding to or inhibiting ROCK enzymatic activities.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 3
Topological polar surface area 91.26
Molecular weight 359.14
XLogP 3.9
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1c(cccc1B(O)O)c1nc2ccc3c(c2c2c1CCC2)cn[nH]3
Isomeric SMILES COc1c(cccc1B(O)O)c1nc2ccc3c(c2c2c1CCC2)cn[nH]3
InChI InChI=1S/C20H18BN3O3/c1-27-20-13(6-3-7-15(20)21(25)26)19-12-5-2-4-11(12)18-14-10-22-24-16(14)8-9-17(18)23-19/h3,6-10,25-26H,2,4-5H2,1H3,(H,22,24)
InChI Key WTZMCUOBQPTERK-UHFFFAOYSA-N
References
1. Dayal N, Mikek CG, Hernandez D, Naclerio GA, Yin Chu EF, Carter-Cooper BA, Lapidus RG, Sintim HO. (2019)
Potently inhibiting cancer cell migration with novel 3H-pyrazolo[4,3-f]quinoline boronic acid ROCK inhibitors.
Eur J Med Chem, 180: 449-456. DOI: 10.1016/j.ejmech.2019.06.089 [PMID:31330446]