compound VII [WO2021149692A1]   Click here for help

GtoPdb Ligand ID: 11926

Antimalarial Ligand
Compound class: Synthetic organic
Comment: This is the most potent antimalarial compound from a novel series of diaminopyridines claimed in Eisai's patent WO2021149692A1 [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 3
Rotatable bonds 10
Topological polar surface area 133.45
Molecular weight 515.15
XLogP 4.72
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(c1cc(c(nc1N)N)n1cnc(n1)C1(CC1)C(F)(F)F)NCc1ccc(cc1)OCC(F)(F)F
Isomeric SMILES Nc1c(C(=O)NCc2ccc(cc2)OCC(F)(F)F)cc(c(n1)N)n1nc(nc1)C1(CC1)C(F)(F)F
InChI InChI=1S/C21H19F6N7O2/c22-20(23,24)9-36-12-3-1-11(2-4-12)8-30-17(35)13-7-14(16(29)32-15(13)28)34-10-31-18(33-34)19(5-6-19)21(25,26)27/h1-4,7,10H,5-6,8-9H2,(H,30,35)(H4,28,29,32)
InChI Key FIWILGQIZHDAQG-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Ligand families/groups Antimalarial ligands
IUPAC Name Click here for help
2,6-diamino-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-1-yl]pyridine-3-carboxamide
Database Links Click here for help
CAS Registry No. 2675491-09-3 (source: Scifinder)
GtoPdb PubChem SID 461663481
PubChem CID 156808501
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