compound 49c [PMID:29074775]

Ligand id: 10418

Name: compound 49c [PMID:29074775]

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 12
Topological polar surface area 84.91
Molecular weight 514.29
XLogP 3.7
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
Ligand families/groups Antimalarial ligands
IUPAC Name
N-[(2S,3R)-3-Hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(4-methylpiperazine-1-carbonyl)benzamide
Comments
Compound 49c is a hydroxyl-ethyl-amine-based scaffold compound with antimalarial activity. We have drawn the structure as depicted in Pino et al. (2017) [1], with the indicated stereochemistry (but note that the IUPAC they provide is for the flat structure that is represented by PubChem CID 11619556).
Database Links
ChEMBL Ligand CHEMBL2334045
GtoPdb PubChem SID 385612178
PubChem CID 71521073
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Search UniChem for chemical match using the InChIKey NCNJHAHPOUUEQX-LDVROUIZSA-N
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