JX35   Click here for help

GtoPdb Ligand ID: 11945

Antimalarial Ligand
Compound class: Synthetic organic
Comment: JX35 is a promising antimalarial candidate from a series of compounds developed from chemical optimization of quisinostat [1]. It is a selective inhibitor of P. falciparum histone deacetylase 1 (PfHDAC1).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 110.31
Molecular weight 417.19
XLogP 1.59
No. Lipinski's rules broken 0
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Canonical SMILES ONC(=O)c1cnc(nc1)N1CCC2(C1)CN(C2)Cc1cn(c2c1ccc(c2)C#N)C
Isomeric SMILES ONC(=O)c1cnc(N2CC3(CN(Cc4cn(C)c5c4ccc(C#N)c5)C3)CC2)nc1
InChI InChI=1S/C22H23N7O2/c1-27-10-17(18-3-2-15(7-23)6-19(18)27)11-28-12-22(13-28)4-5-29(14-22)21-24-8-16(9-25-21)20(30)26-31/h2-3,6,8-10,31H,4-5,11-14H2,1H3,(H,26,30)
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Molecular structure representations generated using Open Babel