compound 1u [PMID: 30245402]   Click here for help

GtoPdb Ligand ID: 10258

Antimalarial Ligand
Compound class: Synthetic organic
Comment: Compound 1u is the hit compound identified from a SAR study of peptoid-based histone deacetylase (HDAC) inhibitors for use as antimalarial agents [1].

The Malaria tab on this ligand page provides additional curator comments of relevance to the Guide to MALARIA PHARMACOLOGY.
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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 11
Topological polar surface area 98.74
Molecular weight 451.25
XLogP 4.65
No. Lipinski's rules broken 0
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Canonical SMILES ONC(=O)c1ccc(cc1)CN(C(=O)c1ccc(cc1)C(C)C)CC(=O)NC1CCCCC1
Isomeric SMILES ONC(=O)c1ccc(cc1)CN(C(=O)c1ccc(cc1)C(C)C)CC(=O)NC1CCCCC1
InChI InChI=1S/C26H33N3O4/c1-18(2)20-12-14-22(15-13-20)26(32)29(17-24(30)27-23-6-4-3-5-7-23)16-19-8-10-21(11-9-19)25(31)28-33/h8-15,18,23,33H,3-7,16-17H2,1-2H3,(H,27,30)(H,28,31)
Classification Click here for help
Compound class Synthetic organic
Ligand families/groups Antimalarial ligands
IUPAC Name Click here for help
Database Links Click here for help
GtoPdb PubChem SID 381744940
PubChem CID 137553162
Search Google for chemical match using the InChIKey HZYLVYNCWLAIGF-UHFFFAOYSA-N
Search Google for chemicals with the same backbone HZYLVYNCWLAIGF
UniChem Compound Search for chemical match using the InChIKey HZYLVYNCWLAIGF-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey HZYLVYNCWLAIGF-UHFFFAOYSA-N