JX21108   Click here for help

GtoPdb Ligand ID: 11808

Antimalarial Ligand
Compound class: Synthetic organic
Comment: JX21108 is a selective inhibitor of P. falciparum histone deacetylase 1 (PfHDAC1) that was developed from chemical optimization of quisinostat [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 111.51
Molecular weight 432.21
XLogP 1.79
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#Cc1ccc2c(c1)c(C[NH+]1CCC3(C1)CCN(C3)c1ncc(cn1)C(=O)NO)cn2C
Isomeric SMILES Cn1cc(C[NH+]2CCC3(CCN(c4ncc(C(=O)NO)cn4)C3)C2)c2cc(C#N)ccc12
InChI InChI=1S/C23H25N7O2/c1-28-12-18(19-8-16(9-24)2-3-20(19)28)13-29-6-4-23(14-29)5-7-30(15-23)22-25-10-17(11-26-22)21(31)27-32/h2-3,8,10-12,32H,4-7,13-15H2,1H3,(H,27,31)/p+1
InChI Key XYBGCCKUMXSCIP-UHFFFAOYSA-O
Classification Click here for help
Compound class Synthetic organic
Ligand families/groups Antimalarial ligands
Database Links Click here for help
Search Google for chemical match using the InChIKey XYBGCCKUMXSCIP-UHFFFAOYSA-O
Search Google for chemicals with the same backbone XYBGCCKUMXSCIP
Search UniChem for chemical match using the InChIKey XYBGCCKUMXSCIP-UHFFFAOYSA-O
Search UniChem for chemicals with the same backbone XYBGCCKUMXSCIP