ML10   Click here for help

GtoPdb Ligand ID: 10225

Antimalarial Ligand
Compound class: Synthetic organic
Comment: ML10 is the lead compound from an imidazopyridine series with 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 1
Rotatable bonds 8
Topological polar surface area 100.87
Molecular weight 508.21
XLogP 4.38
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CN(Cc1cc2nc(c(n2cc1C)c1ccnc(n1)CC1CC1)c1ccc(c(c1)NS(=O)(=O)C)F)C
Isomeric SMILES CN(Cc1cc2nc(c(n2cc1C)c1ccnc(n1)CC1CC1)c1ccc(c(c1)NS(=O)(=O)C)F)C
InChI InChI=1S/C26H29FN6O2S/c1-16-14-33-24(13-19(16)15-32(2)3)30-25(18-7-8-20(27)22(12-18)31-36(4,34)35)26(33)21-9-10-28-23(29-21)11-17-5-6-17/h7-10,12-14,17,31H,5-6,11,15H2,1-4H3
InChI Key VRZZXBIIWWZFEI-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Ligand families/groups Antimalarial ligands
IUPAC Name Click here for help
N-[5-[3-[2-(cyclopropylmethyl)pyrimidin-4-yl]-7-[(dimethylamino)methyl]-6-methylimidazo[1,2-a]pyridin-2-yl]-2-fluorophenyl]methanesulfonamide
Database Links Click here for help
GtoPdb PubChem SID 381744907
PubChem CID 137553160
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