ZAK inhibitor 6p   Click here for help

GtoPdb Ligand ID: 10402

Compound class: Synthetic organic
Comment: This compound is reported as a potent, selective and orally active inhibitor of sterile alpha motif and leucine zipper containing kinase (ZAK) [1]. It exhibits predicted antihypertrophic cardiomyopathy (HCM) efficacy in vivo in a spontaneous hypertensive rat (SHR) model.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 135.54
Molecular weight 559.12
XLogP 6.28
No. Lipinski's rules broken 1
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Canonical SMILES COc1n[nH]c2c1cc(cn2)c1nnn(c1)c1c(F)ccc(c1F)NS(=O)(=O)c1cccc(c1)c1ccccc1
Isomeric SMILES COc1n[nH]c2c1cc(cn2)c1nnn(c1)c1c(F)ccc(c1F)NS(=O)(=O)c1cccc(c1)c1ccccc1
InChI InChI=1S/C27H19F2N7O3S/c1-39-27-20-13-18(14-30-26(20)32-33-27)23-15-36(35-31-23)25-21(28)10-11-22(24(25)29)34-40(37,38)19-9-5-8-17(12-19)16-6-3-2-4-7-16/h2-15,34H,1H3,(H,30,32,33)
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Molecular structure representations generated using Open Babel