HTI-1   Click here for help

GtoPdb Ligand ID: 11255

Antimalarial Ligand
Compound class: Synthetic organic
Comment: HTI-1 is a derivative of the glucose analogue C3361, with improved inhibition of the Plasmodium hexose transporter (PfHT1) and potent antimalarial activity [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 7
Hydrogen bond donors 4
Rotatable bonds 12
Topological polar surface area 121.5
Molecular weight 435.23
XLogP 2.36
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O)OCCCCCCCCOc1ccc2c(c1)cccn2)O
Isomeric SMILES OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O)OCCCCCCCCOc1ccc2c(c1)cccn2)O
InChI InChI=1S/C23H33NO7/c25-15-19-20(26)22(21(27)23(28)31-19)30-13-6-4-2-1-3-5-12-29-17-9-10-18-16(14-17)8-7-11-24-18/h7-11,14,19-23,25-28H,1-6,12-13,15H2/t19-,20-,21-,22+,23?/m1/s1
InChI Key PHDIJLFSKNMCMI-ITGJKDDRSA-N
Classification Click here for help
Compound class Synthetic organic
Ligand families/groups Antimalarial ligands
Database Links Click here for help
GtoPdb PubChem SID 434122315
PubChem CID 154699468
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