TCMDC-125163   

GtoPdb Ligand ID: 10339

Compound class: Synthetic organic
Comment: TCMDC-125163 is a high affinity inhibitor of the P. falciparum hexose transporter (PfHT1) and was identified by screening a library of antimalarial compounds [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 98.37
Molecular weight 471.18
XLogP 3.95
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1cc(Nc2ccc3c(n2)ccc(c3)S(=O)(=O)N2CCCCC2C)cc(c1OC)OC
Isomeric SMILES COc1cc(Nc2ccc3c(n2)ccc(c3)S(=O)(=O)N2CCCCC2C)cc(c1OC)OC
InChI InChI=1S/C24H29N3O5S/c1-16-7-5-6-12-27(16)33(28,29)19-9-10-20-17(13-19)8-11-23(26-20)25-18-14-21(30-2)24(32-4)22(15-18)31-3/h8-11,13-16H,5-7,12H2,1-4H3,(H,25,26)
InChI Key AMPNVQJPVKIKEY-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
Ligand families/groups Antimalarial ligands
IUPAC Name
6-(2-methylpiperidin-1-yl)sulfonyl-N-(3,4,5-trimethoxyphenyl)quinolin-2-amine
Database Links
ChEMBL Ligand CHEMBL527419
GtoPdb PubChem SID 381745020
PubChem CID 44522281
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