FNDR-20123   Click here for help

GtoPdb Ligand ID: 11797

Antimalarial Ligand
Compound class: Synthetic organic
Comment: FNDR-20123 is the most potent antimalarial compound identified from a HDAC inhibitor library screening study [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 83.28
Molecular weight 377.19
XLogP 2.85
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES ONC(=O)c1ccc(cc1)Cn1nnc(c1)c1ccc(cc1)CN1CCCC1
Isomeric SMILES ONC(=O)c1ccc(cc1)Cn1nnc(c1)c1ccc(cc1)CN1CCCC1
InChI InChI=1S/C21H23N5O2/c27-21(23-28)19-9-5-17(6-10-19)14-26-15-20(22-24-26)18-7-3-16(4-8-18)13-25-11-1-2-12-25/h3-10,15,28H,1-2,11-14H2,(H,23,27)
InChI Key MTAWGBVDXCFYOF-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Ligand families/groups Antimalarial ligands
IUPAC Name Click here for help
N-hydroxy-4-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]benzamide
Database Links Click here for help
CAS Registry No. 1267502-34-0 (source: Scifinder)
ChEMBL Ligand CHEMBL4090165
PubChem CID 50991199
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