compound 2h [PMID: 30664827]   

GtoPdb Ligand ID: 10604

Compound class: Synthetic organic
Comment: Compound 2h is the hit compound from a series of dual-stage antiplasmodial HDAC inhibitors [1-2].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 12
Topological polar surface area 98.74
Molecular weight 459.22
XLogP 4.53
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES ONC(=O)c1ccc(cc1)CN(C(=O)c1ccc(cc1)C(C)C)CC(=O)NCc1ccccc1
Isomeric SMILES ONC(=O)c1ccc(cc1)CN(C(=O)c1ccc(cc1)C(C)C)CC(=O)NCc1ccccc1
InChI InChI=1S/C27H29N3O4/c1-19(2)22-12-14-24(15-13-22)27(33)30(17-21-8-10-23(11-9-21)26(32)29-34)18-25(31)28-16-20-6-4-3-5-7-20/h3-15,19,34H,16-18H2,1-2H3,(H,28,31)(H,29,32)
InChI Key REDUQXCPUSNJOL-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
Ligand families/groups Antimalarial ligands
IUPAC Name
N-(2-(benzylamino)-2-oxoethyl)-N-(4-(hydroxycarbamoyl)benzyl)-4-isopropylbenzamide
Database Links
GtoPdb PubChem SID 404859051
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