verosudil   

GtoPdb Ligand ID: 8911

Synonyms: AR 12286 | AR-12286
Compound class: Synthetic organic
Comment: Verosudil is an investigational Rho kinase inhibitor.
The INN record for verosudil indicates that this is a racemic mixture. We show the chemical structure without stereochemistry to represent the mixture. The (2S)-isomer is represented in PubChem CID 86270580 and the (2R)-isomer is represented in CID 44198631.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 93.44
Molecular weight 327.1
XLogP 1.83
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CN(C(c1cscc1)C(=O)Nc1ccc2c(c1)cc[nH]c2=O)C
Isomeric SMILES CN(C(c1cscc1)C(=O)Nc1ccc2c(c1)cc[nH]c2=O)C
InChI InChI=1S/C17H17N3O2S/c1-20(2)15(12-6-8-23-10-12)17(22)19-13-3-4-14-11(9-13)5-7-18-16(14)21/h3-10,15H,1-2H3,(H,18,21)(H,19,22)
InChI Key VDYRZXYYQMMFJW-UHFFFAOYSA-N
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Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel