JPC-3210   Click here for help

GtoPdb Ligand ID: 10395

Synonyms: MMV646 | MMV892646
Antimalarial Ligand
Compound class: Synthetic organic
Comment: JPC-3210 has been identified as the lead for the 2-aminomethylphenol class of compounds and demonstrates promising antimalarial activity [3].

The Malaria tab on this ligand page provides additional curator comments of relevance to the Guide to MALARIA PHARMACOLOGY.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 45.15
Molecular weight 398.2
XLogP 6.54
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Oc1c(CNC(C)(C)C)cc(cc1c1cnc(c(c1)F)C(F)(F)F)C(C)(C)C
Isomeric SMILES Oc1c(CNC(C)(C)C)cc(cc1c1cnc(c(c1)F)C(F)(F)F)C(C)(C)C
InChI InChI=1S/C21H26F4N2O/c1-19(2,3)14-7-13(11-27-20(4,5)6)17(28)15(9-14)12-8-16(22)18(26-10-12)21(23,24)25/h7-10,27-28H,11H2,1-6H3
InChI Key DYULPLHABFGTOQ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Ligand families/groups Antimalarial ligands
IUPAC Name Click here for help
4-tert-butyl-2-[(tert-butylamino)methyl]-6-[5-fluoro-6-(trifluoromethyl)pyridin-3-yl]phenol
Synonyms Click here for help
MMV646 | MMV892646
Database Links Click here for help
CAS Registry No. 1609655-35-7 (source: Scifinder)
GtoPdb PubChem SID 384403674
PubChem CID 90122671
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